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| SMILES: | O(CC)c1ccccc1C(=O)NC(C(C)C)C(=O)NC12CC3CC(C1)CC(C2)C3 |
| InChI: | InChI=1/C24H34N2O3/c1-4-29-20-8-6-5-7-19(20)22(27)25-21(15(2)3)23(28)26-24-12-16-9-17(13-24)11-18(10-16)14-24/h5-8,15-18,21H,4,9-14H2,1-3H3,(H,25,27)(H,26,28)/t16-,17+,18-,21-,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=109.835 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.547 g/mol | logS: -5.6384 | SlogP: 3.9247 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0976192 | Sterimol/B1: 2.62386 | Sterimol/B2: 2.67298 | Sterimol/B3: 6.82494 | |||
| Sterimol/B4: 7.6758 | Sterimol/L: 18.129 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 681.311 | Positive charged surface: 499.118 | Negative charged surface: 182.193 | Volume: 404.625 | |||
| Hydrophobic surface: 582.764 | Hydrophilic surface: 98.547 | |||||
| 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.