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| SMILES: | O(C)c1ccccc1CCNC(=O)C(=O)Nc1cc2CC(=O)N3CCCc(c1)c23 |
| InChI: | InChI=1/C22H23N3O4/c1-29-18-7-3-2-5-14(18)8-9-23-21(27)22(28)24-17-11-15-6-4-10-25-19(26)13-16(12-17)20(15)25/h2-3,5,7,11-12H,4,6,8-10,13H2,1H3,(H,23,27)(H,24,28) |
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Potential Energy Epot(MMFF94)=101.926 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.443 g/mol | logS: -4.3049 | SlogP: 1.82781 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0312325 | Sterimol/B1: 2.11792 | Sterimol/B2: 2.15294 | Sterimol/B3: 5.01749 | |||
| Sterimol/B4: 7.13317 | Sterimol/L: 21.0276 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 683.456 | Positive charged surface: 479.645 | Negative charged surface: 203.811 | Volume: 372 | |||
| Hydrophobic surface: 534.207 | Hydrophilic surface: 149.249 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.