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| SMILES: | O1C2C(OCC2OC(=O)NCc2ccccc2)C(Nc2nc(ccn2)-c2cc(ccc2)C#N)C1 |
| InChI: | InChI=1/C25H23N5O4/c26-12-17-7-4-8-18(11-17)19-9-10-27-24(29-19)30-20-14-32-23-21(15-33-22(20)23)34-25(31)28-13-16-5-2-1-3-6-16/h1-11,20-23H,13-15H2,(H,28,31)(H,27,29,30)/t20-,21+,22+,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=83.2113 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 457.49 g/mol | logS: -6.0323 | SlogP: 3.15478 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0287226 | Sterimol/B1: 2.77846 | Sterimol/B2: 3.55932 | Sterimol/B3: 4.4751 | |||
| Sterimol/B4: 7.43829 | Sterimol/L: 23.7867 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 787.814 | Positive charged surface: 512.86 | Negative charged surface: 270.096 | Volume: 428.375 | |||
| Hydrophobic surface: 578.228 | Hydrophilic surface: 209.586 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.