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| SMILES: | O(CCCNC(=O)c1cc(NC(=O)c2ccc(cc2)C(C)(C)C)ccc1N1CCc2c(C1)cccc 2)C |
| InChI: | InChI=1/C31H37N3O3/c1-31(2,3)25-12-10-23(11-13-25)29(35)33-26-14-15-28(27(20-26)30(36)32-17-7-19-37-4)34-18-16-22-8-5-6-9-24(22)21-34/h5-6,8-15,20H,7,16-19,21H2,1-4H3,(H,32,36)(H,33,35) |
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Potential Energy Epot(MMFF94)=197.611 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 499.655 g/mol | logS: -7.74417 | SlogP: 5.83177 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0426034 | Sterimol/B1: 3.46489 | Sterimol/B2: 4.88194 | Sterimol/B3: 5.91176 | |||
| Sterimol/B4: 9.78233 | Sterimol/L: 22.5682 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 878.565 | Positive charged surface: 613.549 | Negative charged surface: 265.015 | Volume: 508.75 | |||
| Hydrophobic surface: 748.263 | Hydrophilic surface: 130.302 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.