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| SMILES: | OC1C(NC(=O)c2cccnc2)C=C(CC1O)C(=O)NC(Cc1ccccc1)C(=O)N |
| InChI: | InChI=1/C22H24N4O5/c23-20(29)17(9-13-5-2-1-3-6-13)26-22(31)15-10-16(19(28)18(27)11-15)25-21(30)14-7-4-8-24-12-14/h1-8,10,12,16-19,27-28H,9,11H2,(H2,23,29)(H,25,30)(H,26,31)/t16-,17-,18-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=100.24 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.457 g/mol | logS: -2.69446 | SlogP: -0.55533 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.184775 | Sterimol/B1: 2.5324 | Sterimol/B2: 3.49569 | Sterimol/B3: 6.02205 | |||
| Sterimol/B4: 8.95931 | Sterimol/L: 15.9946 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 696.671 | Positive charged surface: 434.771 | Negative charged surface: 261.9 | Volume: 391.625 | |||
| Hydrophobic surface: 431.797 | Hydrophilic surface: 264.874 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.