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| SMILES: | Oc1cc2CCC3C4C\C(=N\O)\C(=N/O)\C4(CCC3c2cc1)C |
| InChI: | InChI=1/C18H22N2O3/c1-18-7-6-13-12-5-3-11(21)8-10(12)2-4-14(13)15(18)9-16(19-22)17(18)20-23/h3,5,8,13-15,21-23H,2,4,6-7,9H2,1H3/b19-16+,20-17+/t13-,14+,15+,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=168.471 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 314.385 g/mol | logS: -3.8726 | SlogP: 3.51857 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0803422 | Sterimol/B1: 2.22561 | Sterimol/B2: 2.86442 | Sterimol/B3: 4.1472 | |||
| Sterimol/B4: 7.14741 | Sterimol/L: 15.6926 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 523.655 | Positive charged surface: 349.12 | Negative charged surface: 174.535 | Volume: 296.375 | |||
| Hydrophobic surface: 308.347 | Hydrophilic surface: 215.308 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.