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| SMILES: | O1C(C=CC1N1C=C(C[NH2+]CCCCCC[NH3+])C(=O)NC1=O)CO |
| InChI: | InChI=1/C16H26N4O4/c17-7-3-1-2-4-8-18-9-12-10-20(16(23)19-15(12)22)14-6-5-13(11-21)24-14/h5-6,10,13-14,18,21H,1-4,7-9,11,17H2,(H,19,22,23)/p+2/t13-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=-17.4954 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 340.424 g/mol | logS: -1.00874 | SlogP: -1.9388 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0246926 | Sterimol/B1: 3.19481 | Sterimol/B2: 3.24972 | Sterimol/B3: 4.94679 | |||
| Sterimol/B4: 5.4888 | Sterimol/L: 20.3364 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 647.881 | Positive charged surface: 509.235 | Negative charged surface: 138.645 | Volume: 334.625 | |||
| Hydrophobic surface: 352.441 | Hydrophilic surface: 295.44 | |||||
| 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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