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| SMILES: | O=C(N(CCc1[nH]c2cc(C)c(cc2n1)C)C1CCCC1)Nc1ccccc1C |
| InChI: | InChI=1/C24H30N4O/c1-16-8-4-7-11-20(16)27-24(29)28(19-9-5-6-10-19)13-12-23-25-21-14-17(2)18(3)15-22(21)26-23/h4,7-8,11,14-15,19H,5-6,9-10,12-13H2,1-3H3,(H,25,26)(H,27,29) |
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Potential Energy Epot(MMFF94)=93.2418 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.531 g/mol | logS: -5.46732 | SlogP: 5.50733 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0629521 | Sterimol/B1: 2.44857 | Sterimol/B2: 3.29062 | Sterimol/B3: 4.47307 | |||
| Sterimol/B4: 10.4777 | Sterimol/L: 17.2002 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 690.318 | Positive charged surface: 443.309 | Negative charged surface: 247.009 | Volume: 401.625 | |||
| Hydrophobic surface: 634.514 | Hydrophilic surface: 55.804 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.