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| SMILES: | O=C(Nc1ccccc1C)C(\C(=N\NC(=O)C(=O)N)\C)C\C(=C(/NNC(=O)C(=O)N )\C)\C(=O)Nc1ccccc1C |
| InChI: | InChI=1/C27H32N8O6/c1-14-9-5-7-11-20(14)30-24(38)18(16(3)32-34-26(40)22(28)36)13-19(17(4)33-35-27(41)23(29)37)25(39)31-21-12-8-6-10-15(21)2/h5-12,18,33H,13H2,1-4H3,(H2,28,36)(H2,29,37)(H,30,38)(H,31,39)(H,34,40)(H,35,41)/b19-17-,32-16-/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=221.82 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 564.603 g/mol | logS: -5.27601 | SlogP: 0.24444 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.350102 | Sterimol/B1: 2.5014 | Sterimol/B2: 2.54673 | Sterimol/B3: 8.44184 | |||
| Sterimol/B4: 12.4117 | Sterimol/L: 16.069 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 819.657 | Positive charged surface: 480.805 | Negative charged surface: 338.852 | Volume: 517.25 | |||
| Hydrophobic surface: 470.443 | Hydrophilic surface: 349.214 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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