13-benzyl-17-(4-ethylphenyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
Formula:C27H21N5O
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
13-benzyl-17-(4-ethylphenyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is a drug-like molecule.
| MolName | 13-benzyl-17-(4-ethylphenyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one |
| MolecularFormula | C27H21N5O |
| Smiles | CCc(cc1)ccc1-n1c2nc3ccccc3nc2c2c1N=CN(Cc1ccccc1)C2=O |
| InChI | InChI=1S/C27H21N5O/c1-2-18-12-14-20(15-13-18)32-25-23(24-26(32)30-22-11-7-6-10-21(22)29-24)27(33)31(17-28-25)16-19-8-4-3-5-9-19/h3-15,17H,2,16H2,1H3 |
| InChIK | KHCNHNMYJBAOSA-UHFFFAOYSA-N |
| TotalMolweight | 431.498 |
| Molweight | 431.498 |
| MonoisotopicMass | 431.17461 |
| CLogP | 4.6877 |
| CLogS | -8.553 |
| H Acceptors | 6 |
| TotalSurfaceArea | 327.79 |
| Relative PSA | 0.17362 |
| PolarSurfaceArea | 63.38 |
| Druglikeness | 4.3593 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 13-benzyl-17-(4-ethylphenyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one | 2 - 13-benzyl-17-(4-ethylphenyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
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