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| SMILES: | O1C2C(OCC2OC(=O)Nc2cc(ccc2)C#N)C(Nc2nc(ccn2)-c2cc(ccc2)C#N)C 1 |
| InChI: | InChI=1/C25H20N6O4/c26-11-15-3-1-5-17(9-15)19-7-8-28-24(30-19)31-20-13-33-23-21(14-34-22(20)23)35-25(32)29-18-6-2-4-16(10-18)12-27/h1-10,20-23H,13-14H2,(H,29,32)(H,28,30,31)/t20-,21+,22+,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=102.681 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 468.473 g/mol | logS: -6.43919 | SlogP: 3.08237 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0161635 | Sterimol/B1: 3.1387 | Sterimol/B2: 4.28228 | Sterimol/B3: 5.32186 | |||
| Sterimol/B4: 6.59468 | Sterimol/L: 24.1219 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 788.461 | Positive charged surface: 491.349 | Negative charged surface: 292.231 | Volume: 429 | |||
| Hydrophobic surface: 504.26 | Hydrophilic surface: 284.201 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | 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.