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| SMILES: | O=C1N(C)C(C(c2c1cccc2)C(=O)NCCC[NH+]1CCCC1)c1c2c([nH]c1)cccc 2 |
| InChI: | InChI=1/C26H30N4O2/c1-29-24(21-17-28-22-12-5-4-9-18(21)22)23(19-10-2-3-11-20(19)26(29)32)25(31)27-13-8-16-30-14-6-7-15-30/h2-5,9-12,17,23-24,28H,6-8,13-16H2,1H3,(H,27,31)/p+1/t23-,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=66.6739 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 431.56 g/mol | logS: -4.34147 | SlogP: 2.3589 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.114187 | Sterimol/B1: 2.20274 | Sterimol/B2: 6.78848 | Sterimol/B3: 6.92342 | |||
| Sterimol/B4: 7.40426 | Sterimol/L: 17.8554 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 738.526 | Positive charged surface: 524.816 | Negative charged surface: 211.826 | Volume: 435.5 | |||
| Hydrophobic surface: 620.757 | Hydrophilic surface: 117.769 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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