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| SMILES: | O(C(=O)c1ccc(NC(=O)C(NC(=O)C23CC4CC(C2)CC(C3)C4)C(C)C)cc1)CC |
| InChI: | InChI=1/C25H34N2O4/c1-4-31-23(29)19-5-7-20(8-6-19)26-22(28)21(15(2)3)27-24(30)25-12-16-9-17(13-25)11-18(10-16)14-25/h5-8,15-18,21H,4,9-14H2,1-3H3,(H,26,28)(H,27,30)/t16-,17+,18-,21-,25-/m0/s1 |
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Potential Energy Epot(MMFF94)=114.112 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.557 g/mol | logS: -6.5971 | SlogP: 4.159 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0608204 | Sterimol/B1: 2.373 | Sterimol/B2: 2.63594 | Sterimol/B3: 5.32793 | |||
| Sterimol/B4: 8.82281 | Sterimol/L: 20.1335 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 725.646 | Positive charged surface: 515.097 | Negative charged surface: 210.549 | Volume: 420.25 | |||
| Hydrophobic surface: 583.644 | Hydrophilic surface: 142.002 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.