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| SMILES: | [NH+]1(CCN(CC1)c1nc(NC2CCCCC2)c2c(n1)cccc2)Cc1ccccc1 |
| InChI: | InChI=1/C25H31N5/c1-3-9-20(10-4-1)19-29-15-17-30(18-16-29)25-27-23-14-8-7-13-22(23)24(28-25)26-21-11-5-2-6-12-21/h1,3-4,7-10,13-14,21H,2,5-6,11-12,15-19H2,(H,26,27,28)/p+1 |
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Potential Energy Epot(MMFF94)=68.3601 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.566 g/mol | logS: -6.03267 | SlogP: 3.5459 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0548937 | Sterimol/B1: 3.12853 | Sterimol/B2: 3.79556 | Sterimol/B3: 5.28468 | |||
| Sterimol/B4: 8.84951 | Sterimol/L: 17.3997 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 717.523 | Positive charged surface: 520.919 | Negative charged surface: 191.324 | Volume: 423.875 | |||
| Hydrophobic surface: 650.929 | Hydrophilic surface: 66.594 | |||||
| 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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Ions/Tautomers related molecules
