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| SMILES: | O(C(=O)c1c2CCCc2nc2c1cccc2)CC(=O)Nc1ccc(N(C(C)C)CC)cc1 |
| InChI: | InChI=1/C26H29N3O3/c1-4-29(17(2)3)19-14-12-18(13-15-19)27-24(30)16-32-26(31)25-20-8-5-6-10-22(20)28-23-11-7-9-21(23)25/h5-6,8,10,12-15,17H,4,7,9,11,16H2,1-3H3,(H,27,30) |
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Potential Energy Epot(MMFF94)=165.501 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 431.536 g/mol | logS: -5.83421 | SlogP: 4.75364 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0680798 | Sterimol/B1: 2.49405 | Sterimol/B2: 3.66216 | Sterimol/B3: 6.05049 | |||
| Sterimol/B4: 8.15621 | Sterimol/L: 19.3287 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 761.942 | Positive charged surface: 490.128 | Negative charged surface: 266.12 | Volume: 426.25 | |||
| Hydrophobic surface: 596.292 | Hydrophilic surface: 165.65 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.