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| SMILES: | O=C1N(C)C(C(c2c1cccc2)C(=O)NCCC[NH+](CCCC)CC)c1c2c(n(c1)C)cc cc2 |
| InChI: | InChI=1/C29H38N4O2/c1-5-7-18-33(6-2)19-12-17-30-28(34)26-22-14-8-9-15-23(22)29(35)32(4)27(26)24-20-31(3)25-16-11-10-13-21(24)25/h8-11,13-16,20,26-27H,5-7,12,17-19H2,1-4H3,(H,30,34)/p+1/t26-,27+/m0/s1 |
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Potential Energy Epot(MMFF94)=63.1756 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 475.657 g/mol | logS: -5.05451 | SlogP: 3.7547 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.138896 | Sterimol/B1: 2.47287 | Sterimol/B2: 4.49009 | Sterimol/B3: 7.94103 | |||
| Sterimol/B4: 8.03574 | Sterimol/L: 19.606 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 849.967 | Positive charged surface: 616.384 | Negative charged surface: 230.803 | Volume: 501.5 | |||
| Hydrophobic surface: 727.592 | Hydrophilic surface: 122.375 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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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