3-benzyl-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
Formula:C30H29N5O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
3-benzyl-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one is not a drug-like molecule.
| MolName | 3-benzyl-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one |
| MolecularFormula | C30H29N5O |
| Smiles | O=C1N(Cc2ccccc2)C(N/N=C\c2ccncc2)=NC2=C1C1(CCCCC1)Cc1c2cccc1 |
| InChI | InChI=1S/C30H29N5O/c36-28-26-27(25-12-6-5-11-24(25)19-30(26)15-7-2-8-16-30)33-29(34-32-20-22-13-17-31-18-14-22)35(28)21-23-9-3-1-4-10-23/h1,3-6,9-14,17-18,20H,2,7-8,15-16,19,21H2,(H,33,34) |
| InChIK | WEPIGBWXWNPKNP-UHFFFAOYSA-N |
| TotalMolweight | 475.594 |
| Molweight | 475.594 |
| MonoisotopicMass | 475.23721 |
| CLogP | 5.4195 |
| CLogS | -6.336 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 367.93 |
| Relative PSA | 0.16862 |
| PolarSurfaceArea | 69.95 |
| Druglikeness | 1.9201 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.41667 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 8 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 3-benzyl-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one | 2 - 3-benzyl-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
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