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| SMILES: | s1ccnc1NC(=O)C[NH+]1CCC(NC(=O)Nc2ccc(cc2)C)CC1 |
| InChI: | InChI=1/C18H23N5O2S/c1-13-2-4-14(5-3-13)20-17(25)21-15-6-9-23(10-7-15)12-16(24)22-18-19-8-11-26-18/h2-5,8,11,15H,6-7,9-10,12H2,1H3,(H,19,22,24)(H2,20,21,25)/p+1 |
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Potential Energy Epot(MMFF94)=16.072 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.489 g/mol | logS: -3.79579 | SlogP: 1.25902 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0354919 | Sterimol/B1: 3.0786 | Sterimol/B2: 3.20571 | Sterimol/B3: 4.02294 | |||
| Sterimol/B4: 6.55209 | Sterimol/L: 22.2684 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 671.568 | Positive charged surface: 452.729 | Negative charged surface: 218.839 | Volume: 358.5 | |||
| Hydrophobic surface: 519.1 | Hydrophilic surface: 152.468 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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