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| SMILES: | O=C1NC(=O)N=C2Nc3c(N=C12)cccc3CCC[NH+]1CCN(CC1)C |
| InChI: | InChI=1/C18H22N6O2/c1-23-8-10-24(11-9-23)7-3-5-12-4-2-6-13-14(12)20-16-15(19-13)17(25)22-18(26)21-16/h2,4,6H,3,5,7-11H2,1H3,(H2,20,21,22,25,26)/p+1 |
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Potential Energy Epot(MMFF94)=69.6074 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 355.422 g/mol | logS: -3.20793 | SlogP: -0.40423 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0766354 | Sterimol/B1: 2.26192 | Sterimol/B2: 4.75472 | Sterimol/B3: 4.8143 | |||
| Sterimol/B4: 7.3484 | Sterimol/L: 17.6003 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 616.259 | Positive charged surface: 453.622 | Negative charged surface: 162.637 | Volume: 338.75 | |||
| Hydrophobic surface: 399.681 | Hydrophilic surface: 216.578 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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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