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| SMILES: | O1CCCC1CN(C(=O)C=1C=CC(=O)NC=1)CC(=O)Nc1cccc(C)c1C |
| InChI: | InChI=1/C21H25N3O4/c1-14-5-3-7-18(15(14)2)23-20(26)13-24(12-17-6-4-10-28-17)21(27)16-8-9-19(25)22-11-16/h3,5,7-9,11,17H,4,6,10,12-13H2,1-2H3,(H,22,25)(H,23,26)/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=123.733 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.448 g/mol | logS: -4.09235 | SlogP: 1.81944 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.108691 | Sterimol/B1: 3.30586 | Sterimol/B2: 3.67223 | Sterimol/B3: 4.90489 | |||
| Sterimol/B4: 9.17717 | Sterimol/L: 16.9039 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 654.928 | Positive charged surface: 432.018 | Negative charged surface: 222.91 | Volume: 369.625 | |||
| Hydrophobic surface: 522.069 | Hydrophilic surface: 132.859 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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.