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| SMILES: | OC(=O)C1[NH+](CCCC1)C(c1cc2c(cc1)cccc2)c1ncc(cc1)C |
| InChI: | InChI=1/C23H24N2O2/c1-16-9-12-20(24-15-16)22(25-13-5-4-8-21(25)23(26)27)19-11-10-17-6-2-3-7-18(17)14-19/h2-3,6-7,9-12,14-15,21-22H,4-5,8,13H2,1H3,(H,26,27)/p+1/t21-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=77.5343 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.465 g/mol | logS: -4.68296 | SlogP: 3.25012 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.178914 | Sterimol/B1: 2.18079 | Sterimol/B2: 3.31494 | Sterimol/B3: 5.05966 | |||
| Sterimol/B4: 10.5242 | Sterimol/L: 15.2427 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 616.583 | Positive charged surface: 412.417 | Negative charged surface: 195.402 | Volume: 365.875 | |||
| Hydrophobic surface: 544.221 | Hydrophilic surface: 72.362 | |||||
| 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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