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| SMILES: | OC(CC)CN(CN(C(=O)c1ccccc1)CCCC(=O)[O-])C=1NCCN=1 |
| InChI: | InChI=1/C19H28N4O4/c1-2-16(24)13-23(19-20-10-11-21-19)14-22(12-6-9-17(25)26)18(27)15-7-4-3-5-8-15/h3-5,7-8,16,24H,2,6,9-14H2,1H3,(H,20,21)(H,25,26)/p-1/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=16.0863 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.449 g/mol | logS: -1.94835 | SlogP: -0.3515 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.108477 | Sterimol/B1: 3.10049 | Sterimol/B2: 3.32955 | Sterimol/B3: 4.10702 | |||
| Sterimol/B4: 8.80706 | Sterimol/L: 15.1385 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 641.538 | Positive charged surface: 418.059 | Negative charged surface: 223.48 | Volume: 370 | |||
| Hydrophobic surface: 436.262 | Hydrophilic surface: 205.276 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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