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| SMILES: | O=C(NCCC[NH+]1CCc2c(C1)cccc2)c1cc2ncn(c2cc1)C1CCCC1 |
| InChI: | InChI=1/C25H30N4O/c30-25(26-13-5-14-28-15-12-19-6-1-2-7-21(19)17-28)20-10-11-24-23(16-20)27-18-29(24)22-8-3-4-9-22/h1-2,6-7,10-11,16,18,22H,3-5,8-9,12-15,17H2,(H,26,30)/p+1 |
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Potential Energy Epot(MMFF94)=55.3353 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.55 g/mol | logS: -4.82768 | SlogP: 3.27437 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0357699 | Sterimol/B1: 2.7978 | Sterimol/B2: 3.59135 | Sterimol/B3: 4.24725 | |||
| Sterimol/B4: 8.16315 | Sterimol/L: 22.1021 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 733.216 | Positive charged surface: 519.73 | Negative charged surface: 213.485 | Volume: 417.25 | |||
| Hydrophobic surface: 638.892 | Hydrophilic surface: 94.324 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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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