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| SMILES: | O(C(=O)Nc1ccccc1)C1C2CCCC1CCC2[NH+]1CCCCC1 |
| InChI: | InChI=1/C21H30N2O2/c24-21(22-17-9-3-1-4-10-17)25-20-16-8-7-11-18(20)19(13-12-16)23-14-5-2-6-15-23/h1,3-4,9-10,16,18-20H,2,5-8,11-15H2,(H,22,24)/p+1/t16-,18+,19+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=37.1035 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 343.491 g/mol | logS: -4.06408 | SlogP: 3.2512 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0964261 | Sterimol/B1: 3.54549 | Sterimol/B2: 3.81461 | Sterimol/B3: 4.20786 | |||
| Sterimol/B4: 7.16085 | Sterimol/L: 17.5551 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 622.464 | Positive charged surface: 462.189 | Negative charged surface: 160.275 | Volume: 357.5 | |||
| Hydrophobic surface: 567.679 | Hydrophilic surface: 54.785 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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