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| SMILES: | O=C(NCCC[NH2+]C1CCCCC1)c1[nH]c2c(c1)cccc2 |
| InChI: | InChI=1/C18H25N3O/c22-18(17-13-14-7-4-5-10-16(14)21-17)20-12-6-11-19-15-8-2-1-3-9-15/h4-5,7,10,13,15,19,21H,1-3,6,8-9,11-12H2,(H,20,22)/p+1 |
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Potential Energy Epot(MMFF94)=16.1362 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 300.426 g/mol | logS: -3.38929 | SlogP: 2.1839 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0205925 | Sterimol/B1: 3.15137 | Sterimol/B2: 3.23759 | Sterimol/B3: 3.69529 | |||
| Sterimol/B4: 4.99877 | Sterimol/L: 20.967 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 611.213 | Positive charged surface: 433.17 | Negative charged surface: 172.018 | Volume: 318.625 | |||
| Hydrophobic surface: 513.636 | Hydrophilic surface: 97.577 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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