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| SMILES: | O=C(c1ccccc1)c1n(ccc1)CC(=O)NCCC[NH+]1CCCCC1CC |
| InChI: | InChI=1/C23H31N3O2/c1-2-20-12-6-7-15-25(20)17-9-14-24-22(27)18-26-16-8-13-21(26)23(28)19-10-4-3-5-11-19/h3-5,8,10-11,13,16,20H,2,6-7,9,12,14-15,17-18H2,1H3,(H,24,27)/p+1/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=46.9495 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.528 g/mol | logS: -3.47881 | SlogP: 2.3392 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0998621 | Sterimol/B1: 2.5584 | Sterimol/B2: 4.64562 | Sterimol/B3: 6.92597 | |||
| Sterimol/B4: 7.59322 | Sterimol/L: 17.787 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 716.148 | Positive charged surface: 495.262 | Negative charged surface: 220.886 | Volume: 403.75 | |||
| Hydrophobic surface: 612.252 | Hydrophilic surface: 103.896 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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