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| SMILES: | s1ccnc1NC(=O)C[NH+]1CCC(NC(=O)C)(CC1)c1ccc(cc1)C |
| InChI: | InChI=1/C19H24N4O2S/c1-14-3-5-16(6-4-14)19(22-15(2)24)7-10-23(11-8-19)13-17(25)21-18-20-9-12-26-18/h3-6,9,12H,7-8,10-11,13H2,1-2H3,(H,22,24)(H,20,21,25)/p+1 |
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Potential Energy Epot(MMFF94)=45.6084 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 373.501 g/mol | logS: -3.90597 | SlogP: 1.41182 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0754158 | Sterimol/B1: 2.48918 | Sterimol/B2: 4.06305 | Sterimol/B3: 4.24509 | |||
| Sterimol/B4: 8.46585 | Sterimol/L: 19.7049 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 643.722 | Positive charged surface: 420.297 | Negative charged surface: 223.425 | Volume: 363.625 | |||
| Hydrophobic surface: 523.47 | Hydrophilic surface: 120.252 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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