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| SMILES: | O1CCCC1Cn1c2c(nc1CCNC(=O)c1occc1)cc(cc2)C(=O)[O-] |
| InChI: | InChI=1/C20H21N3O5/c24-19(17-4-2-10-28-17)21-8-7-18-22-15-11-13(20(25)26)5-6-16(15)23(18)12-14-3-1-9-27-14/h2,4-6,10-11,14H,1,3,7-9,12H2,(H,21,24)(H,25,26)/p-1/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=37.3222 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.396 g/mol | logS: -4.18235 | SlogP: 1.41067 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0499978 | Sterimol/B1: 3.42158 | Sterimol/B2: 3.73418 | Sterimol/B3: 4.63772 | |||
| Sterimol/B4: 7.10989 | Sterimol/L: 18.923 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 626.607 | Positive charged surface: 386.471 | Negative charged surface: 240.136 | Volume: 354.875 | |||
| Hydrophobic surface: 476.03 | Hydrophilic surface: 150.577 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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