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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)=34.0934 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: 0.17212 | Sterimol/B1: 2.09067 | Sterimol/B2: 6.75443 | Sterimol/B3: 6.82895 | |||
| Sterimol/B4: 7.4672 | Sterimol/L: 15.2494 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 640.472 | Positive charged surface: 415.374 | Negative charged surface: 225.098 | Volume: 347.5 | |||
| Hydrophobic surface: 441.31 | Hydrophilic surface: 199.162 | |||||
| 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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