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| SMILES: | O(CC=C)c1ccc(cc1)-c1nn(cc1\C=C(\C(=O)NCCCn1ccnc1)/C#N)-c1ccc cc1 |
| InChI: | InChI=1/C28H26N6O2/c1-2-17-36-26-11-9-22(10-12-26)27-24(20-34(32-27)25-7-4-3-5-8-25)18-23(19-29)28(35)31-13-6-15-33-16-14-30-21-33/h2-5,7-12,14,16,18,20-21H,1,6,13,15,17H2,(H,31,35)/b23-18+ |
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Potential Energy Epot(MMFF94)=113.715 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 478.556 g/mol | logS: -6.01383 | SlogP: 4.68048 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0227243 | Sterimol/B1: 2.32061 | Sterimol/B2: 2.63457 | Sterimol/B3: 4.17394 | |||
| Sterimol/B4: 16.6831 | Sterimol/L: 20.8665 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 851.925 | Positive charged surface: 509.785 | Negative charged surface: 342.14 | Volume: 471.5 | |||
| Hydrophobic surface: 631.419 | Hydrophilic surface: 220.506 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.