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| SMILES: | O(C)c1ccc(NC(=O)C2N(CCC2)C(=O)NCc2ccccc2)cc1 |
| InChI: | InChI=1/C20H23N3O3/c1-26-17-11-9-16(10-12-17)22-19(24)18-8-5-13-23(18)20(25)21-14-15-6-3-2-4-7-15/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3,(H,21,25)(H,22,24)/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=68.1229 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.422 g/mol | logS: -3.86543 | SlogP: 3.2743 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0597 | Sterimol/B1: 2.17658 | Sterimol/B2: 3.63014 | Sterimol/B3: 3.95977 | |||
| Sterimol/B4: 8.24187 | Sterimol/L: 19.5975 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 654.957 | Positive charged surface: 442.441 | Negative charged surface: 212.516 | Volume: 346.125 | |||
| Hydrophobic surface: 574.838 | Hydrophilic surface: 80.119 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.