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| SMILES: | O(C)c1ccccc1Nc1ncc(c2c1cccc2)C(=O)NC1CCCC(C)C1C |
| InChI: | InChI=1/C25H29N3O2/c1-16-9-8-13-21(17(16)2)28-25(29)20-15-26-24(19-11-5-4-10-18(19)20)27-22-12-6-7-14-23(22)30-3/h4-7,10-12,14-17,21H,8-9,13H2,1-3H3,(H,26,27)(H,28,29)/t16-,17+,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=131.611 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.526 g/mol | logS: -6.32084 | SlogP: 5.5415 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0739513 | Sterimol/B1: 3.18015 | Sterimol/B2: 3.69451 | Sterimol/B3: 5.17969 | |||
| Sterimol/B4: 10.1675 | Sterimol/L: 17.178 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 683.861 | Positive charged surface: 469.013 | Negative charged surface: 204.963 | Volume: 409 | |||
| Hydrophobic surface: 606.367 | Hydrophilic surface: 77.494 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.