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| SMILES: | O(C)c1ccccc1CN(CC(=O)NC1CCCc2c1cccc2)C |
| InChI: | InChI=1/C21H26N2O2/c1-23(14-17-9-4-6-13-20(17)25-2)15-21(24)22-19-12-7-10-16-8-3-5-11-18(16)19/h3-6,8-9,11,13,19H,7,10,12,14-15H2,1-2H3,(H,22,24)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=116.118 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.451 g/mol | logS: -4.14804 | SlogP: 3.68267 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0513676 | Sterimol/B1: 2.94979 | Sterimol/B2: 3.52029 | Sterimol/B3: 4.18982 | |||
| Sterimol/B4: 6.75284 | Sterimol/L: 16.6518 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 616.738 | Positive charged surface: 444.457 | Negative charged surface: 172.281 | Volume: 349.25 | |||
| Hydrophobic surface: 580.62 | Hydrophilic surface: 36.118 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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
