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| SMILES: | O1CCCC1Cn1c2c(nc1C(NC(=O)C1CCCC1)C)cc(cc2)C(=O)[O-] |
| InChI: | InChI=1/C21H27N3O4/c1-13(22-20(25)14-5-2-3-6-14)19-23-17-11-15(21(26)27)8-9-18(17)24(19)12-16-7-4-10-28-16/h8-9,11,13-14,16H,2-7,10,12H2,1H3,(H,22,25)(H,26,27)/p-1/t13-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=36.2021 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.456 g/mol | logS: -4.26792 | SlogP: 2.3081 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.141148 | Sterimol/B1: 1.969 | Sterimol/B2: 6.80845 | Sterimol/B3: 7.17992 | |||
| Sterimol/B4: 7.70778 | Sterimol/L: 16.277 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 662.186 | Positive charged surface: 439.321 | Negative charged surface: 222.864 | Volume: 372.625 | |||
| Hydrophobic surface: 504.162 | Hydrophilic surface: 158.024 | |||||
| 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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