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| SMILES: | O=C(NC1CCC[NH+](C1)CC)c1ccc(Nc2c3c(ncc2)cc2c(c3)cccc2)cc1 |
| InChI: | InChI=1/C27H28N4O/c1-2-31-15-5-8-23(18-31)30-27(32)19-9-11-22(12-10-19)29-25-13-14-28-26-17-21-7-4-3-6-20(21)16-24(25)26/h3-4,6-7,9-14,16-17,23H,2,5,8,15,18H2,1H3,(H,28,29)(H,30,32)/p+1/t23-/m0/s1 |
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Potential Energy Epot(MMFF94)=98.8141 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.556 g/mol | logS: -6.37084 | SlogP: 3.9286 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0345176 | Sterimol/B1: 2.87256 | Sterimol/B2: 3.01695 | Sterimol/B3: 5.3223 | |||
| Sterimol/B4: 7.88088 | Sterimol/L: 23.0381 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 752.731 | Positive charged surface: 504.201 | Negative charged surface: 232.075 | Volume: 434.125 | |||
| Hydrophobic surface: 641.571 | Hydrophilic surface: 111.16 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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