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| SMILES: | O1CCCC1CN1C(=O)c2c(N(CC(=O)Nc3cc(ccc3)C)C1=O)cccc2 |
| InChI: | InChI=1/C22H23N3O4/c1-15-6-4-7-16(12-15)23-20(26)14-24-19-10-3-2-9-18(19)21(27)25(22(24)28)13-17-8-5-11-29-17/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3,(H,23,26)/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=85.5742 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.443 g/mol | logS: -4.89129 | SlogP: 3.19492 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0581085 | Sterimol/B1: 3.41261 | Sterimol/B2: 4.12182 | Sterimol/B3: 4.13769 | |||
| Sterimol/B4: 7.60018 | Sterimol/L: 18.9032 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 661.188 | Positive charged surface: 438.897 | Negative charged surface: 222.291 | Volume: 370.75 | |||
| Hydrophobic surface: 568.932 | Hydrophilic surface: 92.256 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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.