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| SMILES: | n1c2c(nc(c1-c1ccccc1)-c1ccccc1)nc(N)cc2NC(CCCN(CC)CC)C |
| InChI: | InChI=1/C28H34N6/c1-4-34(5-2)18-12-13-20(3)30-23-19-24(29)31-28-27(23)32-25(21-14-8-6-9-15-21)26(33-28)22-16-10-7-11-17-22/h6-11,14-17,19-20H,4-5,12-13,18H2,1-3H3,(H3,29,30,31,33)/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=151.987 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 454.622 g/mol | logS: -7.03758 | SlogP: 5.8634 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.136025 | Sterimol/B1: 2.32791 | Sterimol/B2: 2.97328 | Sterimol/B3: 7.57508 | |||
| Sterimol/B4: 10.5626 | Sterimol/L: 19.6063 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 808.937 | Positive charged surface: 560.744 | Negative charged surface: 243.476 | Volume: 471.125 | |||
| Hydrophobic surface: 609.181 | Hydrophilic surface: 199.756 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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