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| SMILES: | O=C1Nc2c(-c3n(C)c(cc13)C(=O)NCCC[NH+](Cc1ccccc1)CC)cccc2 |
| InChI: | InChI=1/C25H28N4O2/c1-3-29(17-18-10-5-4-6-11-18)15-9-14-26-25(31)22-16-20-23(28(22)2)19-12-7-8-13-21(19)27-24(20)30/h4-8,10-13,16H,3,9,14-15,17H2,1-2H3,(H,26,31)(H,27,30)/p+1 |
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Potential Energy Epot(MMFF94)=52.1737 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.533 g/mol | logS: -4.91121 | SlogP: 3.1083 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0622285 | Sterimol/B1: 2.00617 | Sterimol/B2: 2.45867 | Sterimol/B3: 6.25416 | |||
| Sterimol/B4: 8.1271 | Sterimol/L: 20.5195 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 742.38 | Positive charged surface: 485.19 | Negative charged surface: 257.191 | Volume: 426.25 | |||
| Hydrophobic surface: 587.961 | Hydrophilic surface: 154.419 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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