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| SMILES: | OC(N(CN(C(=O)c1ccccc1)CCCC(=O)[O-])C=1NCCN=1)CCC |
| InChI: | InChI=1/C19H28N4O4/c1-2-7-16(24)23(19-20-11-12-21-19)14-22(13-6-10-17(25)26)18(27)15-8-4-3-5-9-15/h3-5,8-9,16,24H,2,6-7,10-14H2,1H3,(H,20,21)(H,25,26)/p-1/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=4.08073 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.449 g/mol | logS: -2.3443 | SlogP: -0.0039 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.387217 | Sterimol/B1: 3.83831 | Sterimol/B2: 4.74623 | Sterimol/B3: 5.90398 | |||
| Sterimol/B4: 10.1571 | Sterimol/L: 13.7858 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 640.927 | Positive charged surface: 424.615 | Negative charged surface: 216.312 | Volume: 368.25 | |||
| Hydrophobic surface: 452.903 | Hydrophilic surface: 188.024 | |||||
| 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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