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| SMILES: | O=C1NCCCC[NH2+]CCC[NH+]2C(C1)CC=CC2C(O)C(O)CCCCC |
| InChI: | InChI=1/C21H39N3O3/c1-2-3-4-11-19(25)21(27)18-10-7-9-17-16-20(26)23-14-6-5-12-22-13-8-15-24(17)18/h7,10,17-19,21-22,25,27H,2-6,8-9,11-16H2,1H3,(H,23,26)/p+2/t17-,18-,19-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=66.1161 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.577 g/mol | logS: -2.22137 | SlogP: -0.8759 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0698704 | Sterimol/B1: 3.02309 | Sterimol/B2: 3.40971 | Sterimol/B3: 5.26185 | |||
| Sterimol/B4: 7.33364 | Sterimol/L: 19.9659 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 680.177 | Positive charged surface: 565.837 | Negative charged surface: 114.34 | Volume: 410 | |||
| Hydrophobic surface: 508.974 | Hydrophilic surface: 171.203 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 4 | ||||||
| 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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