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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)=37.6881 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: 0.0882503 | Sterimol/B1: 3.21719 | Sterimol/B2: 4.01169 | Sterimol/B3: 5.35645 | |||
| Sterimol/B4: 6.14407 | Sterimol/L: 18.6943 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 617.319 | Positive charged surface: 460.312 | Negative charged surface: 157.007 | Volume: 357.375 | |||
| Hydrophobic surface: 562.81 | Hydrophilic surface: 54.509 | |||||
| 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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