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| SMILES: | Brc1cc2c(nc(cc2C(=O)NC(C)C2C3CC(C2)CC3)-c2ccc(cc2C)C)cc1 |
| InChI: | InChI=1/C27H29BrN2O/c1-15-4-8-21(16(2)10-15)26-14-24(23-13-20(28)7-9-25(23)30-26)27(31)29-17(3)22-12-18-5-6-19(22)11-18/h4,7-10,13-14,17-19,22H,5-6,11-12H2,1-3H3,(H,29,31)/t17-,18+,19-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=120.866 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 477.446 g/mol | logS: -9.46772 | SlogP: 6.83564 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.090801 | Sterimol/B1: 2.22526 | Sterimol/B2: 3.80348 | Sterimol/B3: 4.86168 | |||
| Sterimol/B4: 13.7524 | Sterimol/L: 16.0907 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 745.543 | Positive charged surface: 414.697 | Negative charged surface: 321.846 | Volume: 441.625 | |||
| Hydrophobic surface: 693.823 | Hydrophilic surface: 51.72 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.