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| SMILES: | O=C(NC(Cc1ccccc1)C(=O)N)C(NC(=O)C([NH3+])CC(C)C)CC(C)C |
| InChI: | InChI=1/C21H34N4O3/c1-13(2)10-16(22)20(27)25-18(11-14(3)4)21(28)24-17(19(23)26)12-15-8-6-5-7-9-15/h5-9,13-14,16-18H,10-12,22H2,1-4H3,(H2,23,26)(H,24,28)(H,25,27)/p+1/t16-,17-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=67.4209 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.536 g/mol | logS: -4.82942 | SlogP: 0.38667 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.229872 | Sterimol/B1: 3.00615 | Sterimol/B2: 5.067 | Sterimol/B3: 5.82183 | |||
| Sterimol/B4: 10.408 | Sterimol/L: 15.1398 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 731.62 | Positive charged surface: 497.525 | Negative charged surface: 234.095 | Volume: 412.75 | |||
| Hydrophobic surface: 472.374 | Hydrophilic surface: 259.246 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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