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| SMILES: | [NH2+](Cc1cnc2nc(nc(N)c2c1C)N)C1CCCc2c1cccc2 |
| InChI: | InChI=1/C19H22N6/c1-11-13(10-23-18-16(11)17(20)24-19(21)25-18)9-22-15-8-4-6-12-5-2-3-7-14(12)15/h2-3,5,7,10,15,22H,4,6,8-9H2,1H3,(H4,20,21,23,24,25)/p+1/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=20.2101 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 335.435 g/mol | logS: -5.32689 | SlogP: 2.00049 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.106131 | Sterimol/B1: 2.73493 | Sterimol/B2: 3.41011 | Sterimol/B3: 4.58418 | |||
| Sterimol/B4: 7.12298 | Sterimol/L: 16.8986 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 588.623 | Positive charged surface: 416.549 | Negative charged surface: 166.614 | Volume: 334.125 | |||
| Hydrophobic surface: 380.044 | Hydrophilic surface: 208.579 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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