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| SMILES: | Oc1cc2CCC3C4CC\C(=N/N=C/c5c(n(nc5C)C)C)\C4(CCC3c2cc1)C |
| InChI: | InChI=1/C25H32N4O/c1-15-22(16(2)29(4)28-15)14-26-27-24-10-9-23-21-7-5-17-13-18(30)6-8-19(17)20(21)11-12-25(23,24)3/h6,8,13-14,20-21,23,30H,5,7,9-12H2,1-4H3/b26-14+,27-24+/t20-,21-,23+,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=113.418 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.558 g/mol | logS: -5.17132 | SlogP: 5.43291 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.164897 | Sterimol/B1: 2.48565 | Sterimol/B2: 5.20806 | Sterimol/B3: 6.77116 | |||
| Sterimol/B4: 7.29413 | Sterimol/L: 17.2272 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 691.145 | Positive charged surface: 494.45 | Negative charged surface: 196.695 | Volume: 415.25 | |||
| Hydrophobic surface: 573.507 | Hydrophilic surface: 117.638 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.