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| SMILES: | Oc1nc2c(cc1C(N1CCCc3c1cccc3)c1nnnn1C1CCCC1)cc(cc2)C |
| InChI: | InChI=1/C26H28N6O/c1-17-12-13-22-19(15-17)16-21(26(33)27-22)24(25-28-29-30-32(25)20-9-3-4-10-20)31-14-6-8-18-7-2-5-11-23(18)31/h2,5,7,11-13,15-16,20,24H,3-4,6,8-10,14H2,1H3,(H,27,33)/t24-/m1/s1 |
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Potential Energy Epot(MMFF94)=186.652 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 440.551 g/mol | logS: -4.87783 | SlogP: 5.08359 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.153359 | Sterimol/B1: 3.70173 | Sterimol/B2: 4.39304 | Sterimol/B3: 6.59883 | |||
| Sterimol/B4: 7.45976 | Sterimol/L: 17.1183 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 677.635 | Positive charged surface: 416.051 | Negative charged surface: 225.706 | Volume: 423.75 | |||
| Hydrophobic surface: 601.185 | Hydrophilic surface: 76.45 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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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Ions/Tautomers related molecules: no related molecules available.