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| SMILES: | s1ccnc1NC(=O)CN(CC1CCCCC1)C(=O)C(CC)c1ccccc1 |
| InChI: | InChI=1/C22H29N3O2S/c1-2-19(18-11-7-4-8-12-18)21(27)25(15-17-9-5-3-6-10-17)16-20(26)24-22-23-13-14-28-22/h4,7-8,11-14,17,19H,2-3,5-6,9-10,15-16H2,1H3,(H,23,24,26)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=81.9108 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.559 g/mol | logS: -5.84565 | SlogP: 4.6843 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.252033 | Sterimol/B1: 2.28753 | Sterimol/B2: 4.97874 | Sterimol/B3: 6.59759 | |||
| Sterimol/B4: 7.63179 | Sterimol/L: 15.8737 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 667.795 | Positive charged surface: 446.629 | Negative charged surface: 221.165 | Volume: 395.125 | |||
| Hydrophobic surface: 575.709 | Hydrophilic surface: 92.086 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.