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| SMILES: | O=C(NC1CCCc2c1cccc2)Nc1ccc(cc1)C(C)(C)C |
| InChI: | InChI=1/C21H26N2O/c1-21(2,3)16-11-13-17(14-12-16)22-20(24)23-19-10-6-8-15-7-4-5-9-18(15)19/h4-5,7,9,11-14,19H,6,8,10H2,1-3H3,(H2,22,23,24)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=73.8522 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 322.452 g/mol | logS: -6.11653 | SlogP: 5.27867 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0609118 | Sterimol/B1: 3.04151 | Sterimol/B2: 3.30809 | Sterimol/B3: 5.05859 | |||
| Sterimol/B4: 6.75214 | Sterimol/L: 17.1733 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 603.917 | Positive charged surface: 401.975 | Negative charged surface: 201.943 | Volume: 337.875 | |||
| Hydrophobic surface: 504.599 | Hydrophilic surface: 99.318 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.