N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(1H-indol-3-yl)-2-oxoacetamide
Formula:C21H20N4O2Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(1H-indol-3-yl)-2-oxoacetamide is a drug-like molecule.
| MolName | N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(1H-indol-3-yl)-2-oxoacetamide |
| MolecularFormula | C21H20N4O2Cl2 |
| Smiles | O=C(C(N/N=C\c(cc1)ccc1N(CCCl)CCCl)=O)c1c[nH]c2c1cccc2 |
| InChI | InChI=1S/C21H20Cl2N4O2/c22-9-11-27(12-10-23)16-7-5-15(6-8-16)13-25-26-21(29)20(28)18-14-24-19-4-2-1-3-17(18)19/h1-8,13-14,24H,9-12H2,(H,26,29) |
| InChIK | HQSZFBZWHLZCCR-UHFFFAOYSA-N |
| TotalMolweight | 431.322 |
| Molweight | 431.322 |
| MonoisotopicMass | 430.09633 |
| CLogP | 3.5184 |
| CLogS | -5.83 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 325.09 |
| Relative PSA | 0.20484 |
| PolarSurfaceArea | 77.56 |
| Druglikeness | 4.6397 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(1H-indol-3-yl)-2-oxoacetamide | 2 - N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(1H-indol-3-yl)-2-oxoacetamide
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