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| SMILES: | O1C(C=CC1N1C=C(C[NH2+]CCCCCCCCCCCC[NH3+])C(=O)NC1=O)CO |
| InChI: | InChI=1/C22H38N4O4/c23-13-9-7-5-3-1-2-4-6-8-10-14-24-15-18-16-26(22(29)25-21(18)28)20-12-11-19(17-27)30-20/h11-12,16,19-20,24,27H,1-10,13-15,17,23H2,(H,25,28,29)/p+2/t19-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=-21.5236 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.586 g/mol | logS: -4.10006 | SlogP: 0.4018 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0151979 | Sterimol/B1: 3.32198 | Sterimol/B2: 3.46891 | Sterimol/B3: 4.92557 | |||
| Sterimol/B4: 5.96925 | Sterimol/L: 27.6328 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 837.699 | Positive charged surface: 677.171 | Negative charged surface: 160.528 | Volume: 439.5 | |||
| Hydrophobic surface: 537.163 | Hydrophilic surface: 300.536 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 2 | |||
| 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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