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| SMILES: | O=C(Nc1ccc(NC(=O)C)cc1)C1N(CCC1)C(=O)NCc1ccccc1 |
| InChI: | InChI=1/C21H24N4O3/c1-15(26)23-17-9-11-18(12-10-17)24-20(27)19-8-5-13-25(19)21(28)22-14-16-6-3-2-4-7-16/h2-4,6-7,9-12,19H,5,8,13-14H2,1H3,(H,22,28)(H,23,26)(H,24,27)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=74.7756 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.448 g/mol | logS: -4.0245 | SlogP: 3.2241 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0543681 | Sterimol/B1: 2.27083 | Sterimol/B2: 3.63133 | Sterimol/B3: 3.73636 | |||
| Sterimol/B4: 8.97915 | Sterimol/L: 20.1127 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 694.962 | Positive charged surface: 447.103 | Negative charged surface: 247.859 | Volume: 369.125 | |||
| Hydrophobic surface: 575.269 | Hydrophilic surface: 119.693 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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.