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| SMILES: | OC1(CC2[NH+](C(C1)CC2)CC(=O)NC1CCC(CC1)C)c1cccnc1 |
| InChI: | InChI=1/C21H31N3O2/c1-15-4-6-17(7-5-15)23-20(25)14-24-18-8-9-19(24)12-21(26,11-18)16-3-2-10-22-13-16/h2-3,10,13,15,17-19,26H,4-9,11-12,14H2,1H3,(H,23,25)/p+1/t15-,17-,18-,19+,21- |
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Potential Energy Epot(MMFF94)=71.6549 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.506 g/mol | logS: -3.03495 | SlogP: 1.4853 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0601493 | Sterimol/B1: 3.1035 | Sterimol/B2: 4.11347 | Sterimol/B3: 4.3357 | |||
| Sterimol/B4: 5.15123 | Sterimol/L: 20.1929 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.943 | Positive charged surface: 492.154 | Negative charged surface: 141.789 | Volume: 368 | |||
| Hydrophobic surface: 515.906 | Hydrophilic surface: 118.037 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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