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| SMILES: | O(C)c1cc(NC(=O)C(NC(=O)C2CCC(CC2)C)Cc2ccccc2)ccc1 |
| InChI: | InChI=1/C24H30N2O3/c1-17-11-13-19(14-12-17)23(27)26-22(15-18-7-4-3-5-8-18)24(28)25-20-9-6-10-21(16-20)29-2/h3-10,16-17,19,22H,11-15H2,1-2H3,(H,25,28)(H,26,27)/t17-,19-,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=106.49 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.515 g/mol | logS: -6.00903 | SlogP: 4.18747 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.035799 | Sterimol/B1: 2.50819 | Sterimol/B2: 3.31296 | Sterimol/B3: 3.35635 | |||
| Sterimol/B4: 10.5943 | Sterimol/L: 17.4884 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.483 | Positive charged surface: 483.424 | Negative charged surface: 209.06 | Volume: 400.375 | |||
| Hydrophobic surface: 612.703 | Hydrophilic surface: 79.78 | |||||
| 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.