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| SMILES: | O=C(NC1CC2[NH+](C(C1)CCC2)CC(C)C)Nc1cc(ccc1)C |
| InChI: | InChI=1/C20H31N3O/c1-14(2)13-23-18-8-5-9-19(23)12-17(11-18)22-20(24)21-16-7-4-6-15(3)10-16/h4,6-7,10,14,17-19H,5,8-9,11-13H2,1-3H3,(H2,21,22,24)/p+1/t17-,18-,19+ |
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Potential Energy Epot(MMFF94)=23.9061 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 330.496 g/mol | logS: -3.81289 | SlogP: 2.74092 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0814549 | Sterimol/B1: 2.19521 | Sterimol/B2: 3.73551 | Sterimol/B3: 5.86208 | |||
| Sterimol/B4: 5.87356 | Sterimol/L: 18.4958 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 631.782 | Positive charged surface: 454.619 | Negative charged surface: 177.162 | Volume: 357.625 | |||
| Hydrophobic surface: 535.63 | Hydrophilic surface: 96.152 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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