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| SMILES: | O=C1N2C(C3CC(CN(C3)C(=O)CCCC(=O)NC(CCCC(C)C)C)C2)=CC=C1 |
| InChI: | InChI=1/C24H37N3O3/c1-17(2)7-4-8-18(3)25-22(28)10-6-11-23(29)26-14-19-13-20(16-26)21-9-5-12-24(30)27(21)15-19/h5,9,12,17-20H,4,6-8,10-11,13-16H2,1-3H3,(H,25,28)/t18-,19+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=56.0426 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.578 g/mol | logS: -4.33724 | SlogP: 3.2483 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0595915 | Sterimol/B1: 2.5511 | Sterimol/B2: 3.0531 | Sterimol/B3: 5.53831 | |||
| Sterimol/B4: 7.47295 | Sterimol/L: 19.7882 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 738.669 | Positive charged surface: 545.472 | Negative charged surface: 193.197 | Volume: 429.375 | |||
| Hydrophobic surface: 583.335 | Hydrophilic surface: 155.334 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.