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| SMILES: | OC(=O)C(NC(=O)c1ccccc1)CCC\N=C(/NC(=O)c1ccccc1)\N |
| InChI: | InChI=1/C20H22N4O4/c21-20(24-18(26)15-10-5-2-6-11-15)22-13-7-12-16(19(27)28)23-17(25)14-8-3-1-4-9-14/h1-6,8-11,16H,7,12-13H2,(H,23,25)(H,27,28)(H3,21,22,24,26)/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=63.8057 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.42 g/mol | logS: -4.30015 | SlogP: 1.3945 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0507722 | Sterimol/B1: 3.73981 | Sterimol/B2: 4.17728 | Sterimol/B3: 4.27495 | |||
| Sterimol/B4: 7.74416 | Sterimol/L: 19.8146 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 679.481 | Positive charged surface: 394.828 | Negative charged surface: 284.653 | Volume: 362.75 | |||
| Hydrophobic surface: 455.172 | Hydrophilic surface: 224.309 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules
