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| SMILES: | O1CC(N(C(=O)CC)C12CC(CCC2)C)C(=O)NCc1cccnc1 |
| InChI: | InChI=1/C19H27N3O3/c1-3-17(23)22-16(13-25-19(22)8-4-6-14(2)10-19)18(24)21-12-15-7-5-9-20-11-15/h5,7,9,11,14,16H,3-4,6,8,10,12-13H2,1-2H3,(H,21,24)/t14-,16-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=210.381 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.443 g/mol | logS: -2.88238 | SlogP: 2.508 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100947 | Sterimol/B1: 2.18741 | Sterimol/B2: 4.3202 | Sterimol/B3: 4.33181 | |||
| Sterimol/B4: 7.95308 | Sterimol/L: 16.6426 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 595.24 | Positive charged surface: 450.724 | Negative charged surface: 144.516 | Volume: 334.5 | |||
| Hydrophobic surface: 493.565 | Hydrophilic surface: 101.675 | |||||
| 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.