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| SMILES: | OC1CC2CCC3C4C\C(=C/c5cn(nc5)C)\C(=O)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C24H34N2O2/c1-23-8-6-18(27)12-17(23)4-5-19-20(23)7-9-24(2)21(19)11-16(22(24)28)10-15-13-25-26(3)14-15/h10,13-14,17-21,27H,4-9,11-12H2,1-3H3/b16-10-/t17-,18-,19+,20-,21+,23-,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=144.224 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.548 g/mol | logS: -4.9582 | SlogP: 4.7453 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0726753 | Sterimol/B1: 2.22718 | Sterimol/B2: 4.15466 | Sterimol/B3: 4.30927 | |||
| Sterimol/B4: 5.17962 | Sterimol/L: 18.5032 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 621.552 | Positive charged surface: 475.1 | Negative charged surface: 146.452 | Volume: 387.125 | |||
| Hydrophobic surface: 495.799 | Hydrophilic surface: 125.753 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.