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| SMILES: | O=C(N)C1CC[NH+](CC1)CC(=O)Nc1c2CCCc2nc2c1cccc2 |
| InChI: | InChI=1/C20H24N4O2/c21-20(26)13-8-10-24(11-9-13)12-18(25)23-19-14-4-1-2-6-16(14)22-17-7-3-5-15(17)19/h1-2,4,6,13H,3,5,7-12H2,(H2,21,26)(H,22,23,25)/p+1 |
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Potential Energy Epot(MMFF94)=71.5403 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.446 g/mol | logS: -3.21002 | SlogP: 0.44214 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0671409 | Sterimol/B1: 2.75732 | Sterimol/B2: 3.7258 | Sterimol/B3: 3.78445 | |||
| Sterimol/B4: 9.0875 | Sterimol/L: 17.4615 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 622.713 | Positive charged surface: 449.134 | Negative charged surface: 169.252 | Volume: 347 | |||
| Hydrophobic surface: 460.418 | Hydrophilic surface: 162.295 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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