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| SMILES: | OC1CC2=CCC3C4C\C(=C/c5cn(nc5)C)\C(=O)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C24H32N2O2/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/h4,10,13-14,18-21,27H,5-9,11-12H2,1-3H3/b16-10-/t18-,19+,20-,21+,23+,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=155.686 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.532 g/mol | logS: -3.92251 | SlogP: 4.6654 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0717853 | Sterimol/B1: 2.71078 | Sterimol/B2: 2.85069 | Sterimol/B3: 5.11648 | |||
| Sterimol/B4: 5.82177 | Sterimol/L: 19.5579 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.152 | Positive charged surface: 453.281 | Negative charged surface: 165.871 | Volume: 384.25 | |||
| Hydrophobic surface: 472.439 | Hydrophilic surface: 146.713 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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.