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| SMILES: | O(CC(O)C[NH+]1C2CCCc3c2n(CC1)c1c3cc(cc1)C)c1ccccc1C |
| InChI: | InChI=1/C25H30N2O2/c1-17-10-11-22-21(14-17)20-7-5-8-23-25(20)27(22)13-12-26(23)15-19(28)16-29-24-9-4-3-6-18(24)2/h3-4,6,9-11,14,19,23,28H,5,7-8,12-13,15-16H2,1-2H3/p+1/t19-,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=76.8477 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.535 g/mol | logS: -4.58159 | SlogP: 3.33581 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0575738 | Sterimol/B1: 2.36788 | Sterimol/B2: 3.7029 | Sterimol/B3: 5.82329 | |||
| Sterimol/B4: 6.53072 | Sterimol/L: 21.2028 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.403 | Positive charged surface: 490.304 | Negative charged surface: 196.57 | Volume: 405.125 | |||
| Hydrophobic surface: 652.934 | Hydrophilic surface: 39.469 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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