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| SMILES: | O=C(NCCC[NH+]1CCCCC1C)c1n(nc(c1)-c1ccccc1)-c1cc(ccc1)C |
| InChI: | InChI=1/C26H32N4O/c1-20-10-8-14-23(18-20)30-25(19-24(28-30)22-12-4-3-5-13-22)26(31)27-15-9-17-29-16-7-6-11-21(29)2/h3-5,8,10,12-14,18-19,21H,6-7,9,11,15-17H2,1-2H3,(H,27,31)/p+1/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=58.9092 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.577 g/mol | logS: -5.86357 | SlogP: 3.42492 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0751234 | Sterimol/B1: 3.00573 | Sterimol/B2: 3.63172 | Sterimol/B3: 5.53788 | |||
| Sterimol/B4: 11.8253 | Sterimol/L: 18.7057 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 776.447 | Positive charged surface: 516.995 | Negative charged surface: 259.452 | Volume: 440.875 | |||
| Hydrophobic surface: 692.675 | Hydrophilic surface: 83.772 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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