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| SMILES: | O1C2(OCC1C)N=C(N)C1(C#N)C2(C#N)C1c1ccc(OCc2ccccc2)cc1 |
| InChI: | InChI=1/C23H20N4O3/c1-15-11-29-23(30-15)22(14-25)19(21(22,13-24)20(26)27-23)17-7-9-18(10-8-17)28-12-16-5-3-2-4-6-16/h2-10,15,19H,11-12H2,1H3,(H2,26,27)/t15-,19+,21+,22+,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=74.2087 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.438 g/mol | logS: -4.67383 | SlogP: 3.10907 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0959768 | Sterimol/B1: 2.44551 | Sterimol/B2: 4.41982 | Sterimol/B3: 4.58171 | |||
| Sterimol/B4: 9.63348 | Sterimol/L: 17.7836 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 673.418 | Positive charged surface: 393.721 | Negative charged surface: 279.697 | Volume: 379.375 | |||
| Hydrophobic surface: 445.84 | Hydrophilic surface: 227.578 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.