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| SMILES: | O=C1Nc2c(cccc2)C12NC(C1C2C(=O)N(Cc2ccccc2)C1=O)CCC(=O)N |
| InChI: | InChI=1/C23H22N4O4/c24-17(28)11-10-16-18-19(21(30)27(20(18)29)12-13-6-2-1-3-7-13)23(26-16)14-8-4-5-9-15(14)25-22(23)31/h1-9,16,18-19,26H,10-12H2,(H2,24,28)(H,25,31)/t16-,18+,19-,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=82.1261 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.453 g/mol | logS: -3.87099 | SlogP: 1.4506 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.160572 | Sterimol/B1: 4.06018 | Sterimol/B2: 4.95571 | Sterimol/B3: 5.3066 | |||
| Sterimol/B4: 8.46708 | Sterimol/L: 15.3894 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 642.006 | Positive charged surface: 397.868 | Negative charged surface: 244.138 | Volume: 378.5 | |||
| Hydrophobic surface: 424.793 | Hydrophilic surface: 217.213 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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.