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| SMILES: | O(C)c1ccc2ncccc2c1-c1[nH]c2c(cc(cc2)CC(O)=O)c1CCCCN |
| InChI: | InChI=1/C24H25N3O3/c1-30-21-10-9-19-17(6-4-12-26-19)23(21)24-16(5-2-3-11-25)18-13-15(14-22(28)29)7-8-20(18)27-24/h4,6-10,12-13,27H,2-3,5,11,14,25H2,1H3,(H,28,29) |
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Potential Energy Epot(MMFF94)=85.1622 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.482 g/mol | logS: -4.86968 | SlogP: 4.30014 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.226127 | Sterimol/B1: 2.12166 | Sterimol/B2: 6.40055 | Sterimol/B3: 6.70031 | |||
| Sterimol/B4: 7.7302 | Sterimol/L: 16.3561 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.365 | Positive charged surface: 494.244 | Negative charged surface: 191.358 | Volume: 395.375 | |||
| Hydrophobic surface: 487.31 | Hydrophilic surface: 205.055 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.