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| SMILES: | O(C)c1cc2c3C4C(C5C(c3[nH]c2cc1)C(=O)N(C5=O)c1ccccc1)CC(CC4)c 1ccccc1 |
| InChI: | InChI=1/C31H28N2O3/c1-36-21-13-15-25-24(17-21)26-22-14-12-19(18-8-4-2-5-9-18)16-23(22)27-28(29(26)32-25)31(35)33(30(27)34)20-10-6-3-7-11-20/h2-11,13,15,17,19,22-23,27-28,32H,12,14,16H2,1H3/t19-,22-,23-,27+,28-/m0/s1 |
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Potential Energy Epot(MMFF94)=137.287 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 476.576 g/mol | logS: -7.81738 | SlogP: 6.1308 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0591431 | Sterimol/B1: 3.32608 | Sterimol/B2: 4.29384 | Sterimol/B3: 6.28996 | |||
| Sterimol/B4: 10.5533 | Sterimol/L: 18.6358 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 742.602 | Positive charged surface: 458.638 | Negative charged surface: 278.555 | Volume: 457.875 | |||
| Hydrophobic surface: 663.459 | Hydrophilic surface: 79.143 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.