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| SMILES: | O=C1N(C=Nc2c1cccc2)C(CC)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O- ] |
| InChI: | InChI=1/C23H22N4O4/c1-2-20(27-13-25-18-10-6-4-8-16(18)22(27)29)21(28)26-19(23(30)31)11-14-12-24-17-9-5-3-7-15(14)17/h3-10,12-13,19-20,24H,2,11H2,1H3,(H,26,28)(H,30,31)/p-1/t19-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=69.7042 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.445 g/mol | logS: -5.05885 | SlogP: 1.53947 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.194477 | Sterimol/B1: 2.30603 | Sterimol/B2: 4.51984 | Sterimol/B3: 7.07994 | |||
| Sterimol/B4: 7.89982 | Sterimol/L: 15.58 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 685.788 | Positive charged surface: 371.747 | Negative charged surface: 311.434 | Volume: 390.5 | |||
| Hydrophobic surface: 467.441 | Hydrophilic surface: 218.347 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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