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| SMILES: | O=C1N(CCOC)C(C(c2c1cccc2)C(=O)NCCC[NH+]1CCCC1)c1c2c([nH]c1)c ccc2 |
| InChI: | InChI=1/C28H34N4O3/c1-35-18-17-32-26(23-19-30-24-12-5-4-9-20(23)24)25(21-10-2-3-11-22(21)28(32)34)27(33)29-13-8-16-31-14-6-7-15-31/h2-5,9-12,19,25-26,30H,6-8,13-18H2,1H3,(H,29,33)/p+1/t25-,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=78.4024 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 475.613 g/mol | logS: -4.48411 | SlogP: 2.3755 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.108447 | Sterimol/B1: 3.31907 | Sterimol/B2: 5.46941 | Sterimol/B3: 6.07133 | |||
| Sterimol/B4: 8.72732 | Sterimol/L: 19.1897 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 796.819 | Positive charged surface: 595.824 | Negative charged surface: 200.152 | Volume: 479 | |||
| Hydrophobic surface: 683.8 | Hydrophilic surface: 113.019 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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: 0 | ||||
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