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| SMILES: | [NH+]1(CCN(CC1)c1nc(NC2CCCCC2)c2c(n1)n(nc2)C)Cc1ccccc1 |
| InChI: | InChI=1/C23H31N7/c1-28-22-20(16-24-28)21(25-19-10-6-3-7-11-19)26-23(27-22)30-14-12-29(13-15-30)17-18-8-4-2-5-9-18/h2,4-5,8-9,16,19H,3,6-7,10-15,17H2,1H3,(H,25,26,27)/p+1 |
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Potential Energy Epot(MMFF94)=59.9049 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.558 g/mol | logS: -5.12722 | SlogP: 2.6386 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.060483 | Sterimol/B1: 1.98938 | Sterimol/B2: 3.43086 | Sterimol/B3: 3.62315 | |||
| Sterimol/B4: 12.6257 | Sterimol/L: 16.5836 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 724.028 | Positive charged surface: 579.321 | Negative charged surface: 139.035 | Volume: 414.25 | |||
| Hydrophobic surface: 642.312 | Hydrophilic surface: 81.716 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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
