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| SMILES: | O=C1Nc2c(cccc2CC)C12N1C(C3C2C(=O)N(C3=O)c2ccccc2)CCC1 |
| InChI: | InChI=1/C24H23N3O3/c1-2-14-8-6-11-16-20(14)25-23(30)24(16)19-18(17-12-7-13-26(17)24)21(28)27(22(19)29)15-9-4-3-5-10-15/h3-6,8-11,17-19H,2,7,12-13H2,1H3,(H,25,30)/t17-,18+,19-,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=156.128 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.466 g/mol | logS: -4.92372 | SlogP: 2.99167 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.121926 | Sterimol/B1: 2.49185 | Sterimol/B2: 3.79773 | Sterimol/B3: 4.81942 | |||
| Sterimol/B4: 6.851 | Sterimol/L: 16.2812 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 596.875 | Positive charged surface: 365.91 | Negative charged surface: 230.965 | Volume: 371.875 | |||
| Hydrophobic surface: 488.823 | Hydrophilic surface: 108.052 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.