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| SMILES: | O1CC(N(C(=O)CC(C)C)C12CC(CCC2)C)C(=O)NCc1cccnc1 |
| InChI: | InChI=1/C21H31N3O3/c1-15(2)10-19(25)24-18(14-27-21(24)8-4-6-16(3)11-21)20(26)23-13-17-7-5-9-22-12-17/h5,7,9,12,15-16,18H,4,6,8,10-11,13-14H2,1-3H3,(H,23,26)/t16-,18+,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=94.8459 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 373.497 g/mol | logS: -3.91282 | SlogP: 3.1441 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0928599 | Sterimol/B1: 2.25981 | Sterimol/B2: 2.28761 | Sterimol/B3: 6.00005 | |||
| Sterimol/B4: 9.0728 | Sterimol/L: 17.0061 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 658.231 | Positive charged surface: 494.242 | Negative charged surface: 163.989 | Volume: 378.125 | |||
| Hydrophobic surface: 529.441 | Hydrophilic surface: 128.79 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.