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| SMILES: | O(C(=O)C)C1C23C(=Nc4c2cccc4)C2N4C(C1C(C2)\C(=C/C)\C4O)C3 |
| InChI: | InChI=1/C21H22N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-17,19-20,25H,8-9H2,1-2H3/b11-3+/t12-,15-,16-,17-,19+,20+,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=92.7814 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.418 g/mol | logS: -3.43305 | SlogP: 2.3131 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.132274 | Sterimol/B1: 3.05181 | Sterimol/B2: 4.47517 | Sterimol/B3: 5.0175 | |||
| Sterimol/B4: 6.08974 | Sterimol/L: 14.7833 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 555.16 | Positive charged surface: 357.223 | Negative charged surface: 197.937 | Volume: 328.75 | |||
| Hydrophobic surface: 447.986 | Hydrophilic surface: 107.174 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.