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| SMILES: | O1CCCC1Cn1c2c(nc1C(NC(=O)CC)C)cc(cc2)C(=O)[O-] |
| InChI: | InChI=1/C18H23N3O4/c1-3-16(22)19-11(2)17-20-14-9-12(18(23)24)6-7-15(14)21(17)10-13-5-4-8-25-13/h6-7,9,11,13H,3-5,8,10H2,1-2H3,(H,19,22)(H,23,24)/p-1/t11-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=29.9339 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.391 g/mol | logS: -3.13775 | SlogP: 1.5279 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.149811 | Sterimol/B1: 2.5453 | Sterimol/B2: 5.91526 | Sterimol/B3: 6.93266 | |||
| Sterimol/B4: 7.21719 | Sterimol/L: 15.3125 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 616.193 | Positive charged surface: 399.801 | Negative charged surface: 216.391 | Volume: 329.875 | |||
| Hydrophobic surface: 424.824 | Hydrophilic surface: 191.369 | |||||
| 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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