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| SMILES: | O1CCCC1CNC(=O)C1N(Cc2ccccc2OCC)C(=O)c2c1cccc2 |
| InChI: | InChI=1/C23H26N2O4/c1-2-28-20-12-6-3-8-16(20)15-25-21(18-10-4-5-11-19(18)23(25)27)22(26)24-14-17-9-7-13-29-17/h3-6,8,10-12,17,21H,2,7,9,13-15H2,1H3,(H,24,26)/t17-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=97.9304 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.471 g/mol | logS: -4.5605 | SlogP: 3.4395 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.136592 | Sterimol/B1: 2.29723 | Sterimol/B2: 2.41363 | Sterimol/B3: 5.67159 | |||
| Sterimol/B4: 10.4653 | Sterimol/L: 16.6854 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 655.206 | Positive charged surface: 435.376 | Negative charged surface: 219.83 | Volume: 385.875 | |||
| Hydrophobic surface: 573.632 | Hydrophilic surface: 81.574 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.