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| SMILES: | s1cccc1C[NH+]1C2CC(NC(=O)c3cc(OC)ccc3)CC1CCC2 |
| InChI: | InChI=1/C21H26N2O2S/c1-25-19-8-2-5-15(11-19)21(24)22-16-12-17-6-3-7-18(13-16)23(17)14-20-9-4-10-26-20/h2,4-5,8-11,16-18H,3,6-7,12-14H2,1H3,(H,22,24)/p+1/t16-,17-,18+ |
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Potential Energy Epot(MMFF94)=49.3074 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.525 g/mol | logS: -4.33599 | SlogP: 2.9215 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0980996 | Sterimol/B1: 3.44635 | Sterimol/B2: 5.04654 | Sterimol/B3: 5.21611 | |||
| Sterimol/B4: 6.83039 | Sterimol/L: 18.0316 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 640.999 | Positive charged surface: 430.106 | Negative charged surface: 210.893 | Volume: 370.125 | |||
| Hydrophobic surface: 587.325 | Hydrophilic surface: 53.674 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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