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| SMILES: | O1CC(N(C(=O)c2cc(ccc2)C)C12CCC(CC2)C)C(=O)NCc1ccncc1 |
| InChI: | InChI=1/C24H29N3O3/c1-17-6-10-24(11-7-17)27(23(29)20-5-3-4-18(2)14-20)21(16-30-24)22(28)26-15-19-8-12-25-13-9-19/h3-5,8-9,12-14,17,21H,6-7,10-11,15-16H2,1-2H3,(H,26,28)/t17-,21-,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=298.428 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.514 g/mol | logS: -4.91507 | SlogP: 3.72022 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0800129 | Sterimol/B1: 2.18217 | Sterimol/B2: 3.12768 | Sterimol/B3: 4.42867 | |||
| Sterimol/B4: 10.1733 | Sterimol/L: 16.9138 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 639.907 | Positive charged surface: 458.92 | Negative charged surface: 180.987 | Volume: 393.875 | |||
| Hydrophobic surface: 563.653 | Hydrophilic surface: 76.254 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.