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| SMILES: | O=C1N(C2CCCCC2)C(=O)N2C1CC(NC(=O)C(O)c1ccccc1)CC2 |
| InChI: | InChI=1/C21H27N3O4/c25-18(14-7-3-1-4-8-14)19(26)22-15-11-12-23-17(13-15)20(27)24(21(23)28)16-9-5-2-6-10-16/h1,3-4,7-8,15-18,25H,2,5-6,9-13H2,(H,22,26)/t15-,17-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=53.478 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.464 g/mol | logS: -3.68995 | SlogP: 2.0596 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0676057 | Sterimol/B1: 2.44294 | Sterimol/B2: 3.15085 | Sterimol/B3: 4.09177 | |||
| Sterimol/B4: 7.97819 | Sterimol/L: 17.7425 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 641.16 | Positive charged surface: 418.385 | Negative charged surface: 222.775 | Volume: 366.625 | |||
| Hydrophobic surface: 512.565 | Hydrophilic surface: 128.595 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.