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| SMILES: | O1CCCC1Cn1c2c(nc1C(NC(=O)C(C)C)C)cc(cc2)C(=O)[O-] |
| InChI: | InChI=1/C19H25N3O4/c1-11(2)18(23)20-12(3)17-21-15-9-13(19(24)25)6-7-16(15)22(17)10-14-5-4-8-26-14/h6-7,9,11-12,14H,4-5,8,10H2,1-3H3,(H,20,23)(H,24,25)/p-1/t12-,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=32.3179 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.418 g/mol | logS: -3.33952 | SlogP: 1.7739 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.139805 | Sterimol/B1: 2.02157 | Sterimol/B2: 5.50955 | Sterimol/B3: 6.3631 | |||
| Sterimol/B4: 8.79832 | Sterimol/L: 15.7813 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.07 | Positive charged surface: 401.678 | Negative charged surface: 231.392 | Volume: 346 | |||
| Hydrophobic surface: 435.561 | Hydrophilic surface: 197.509 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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