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| SMILES: | O(CC)c1ccccc1C(=O)NC1CC2N(C(C1)CCC2)Cc1ccccc1 |
| InChI: | InChI=1/C24H30N2O2/c1-2-28-23-14-7-6-13-22(23)24(27)25-19-15-20-11-8-12-21(16-19)26(20)17-18-9-4-3-5-10-18/h3-7,9-10,13-14,19-21H,2,8,11-12,15-17H2,1H3,(H,25,27)/t19-,20-,21+ |
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Potential Energy Epot(MMFF94)=93.4776 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.516 g/mol | logS: -4.88092 | SlogP: 4.6672 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.1663 | Sterimol/B1: 2.21844 | Sterimol/B2: 4.09193 | Sterimol/B3: 6.54911 | |||
| Sterimol/B4: 6.88189 | Sterimol/L: 17.2653 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 672.891 | Positive charged surface: 460.924 | Negative charged surface: 211.966 | Volume: 387.5 | |||
| Hydrophobic surface: 617.508 | Hydrophilic surface: 55.383 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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
