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| SMILES: | O=C(\N=C(\Nc1nc(cc(n1)C)C)/NCCc1c2c([nH]c1)cccc2)C1CC1 |
| InChI: | InChI=1/C21H24N6O/c1-13-11-14(2)25-21(24-13)27-20(26-19(28)15-7-8-15)22-10-9-16-12-23-18-6-4-3-5-17(16)18/h3-6,11-12,15,23H,7-10H2,1-2H3,(H2,22,24,25,26,27,28) |
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Potential Energy Epot(MMFF94)=20.4495 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.464 g/mol | logS: -4.46978 | SlogP: 3.11151 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.095551 | Sterimol/B1: 2.34729 | Sterimol/B2: 4.53288 | Sterimol/B3: 4.83894 | |||
| Sterimol/B4: 11.9977 | Sterimol/L: 17.2839 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 691.366 | Positive charged surface: 447.779 | Negative charged surface: 239.619 | Volume: 370.5 | |||
| Hydrophobic surface: 521.129 | Hydrophilic surface: 170.237 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| 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: no related molecules available.