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| SMILES: | O1C2C(OCC2OC(=O)Nc2ccccc2)C(Nc2nc(ccn2)-c2cc(ccc2)C#N)C1 |
| InChI: | InChI=1/C24H21N5O4/c25-12-15-5-4-6-16(11-15)18-9-10-26-23(28-18)29-19-13-31-22-20(14-32-21(19)22)33-24(30)27-17-7-2-1-3-8-17/h1-11,19-22H,13-14H2,(H,27,30)(H,26,28,29)/t19-,20+,21+,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=103.823 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 443.463 g/mol | logS: -6.08826 | SlogP: 3.21068 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0231126 | Sterimol/B1: 3.53555 | Sterimol/B2: 3.63411 | Sterimol/B3: 5.06559 | |||
| Sterimol/B4: 5.90726 | Sterimol/L: 24.2295 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 750.73 | Positive charged surface: 484.105 | Negative charged surface: 261.228 | Volume: 408.375 | |||
| Hydrophobic surface: 548.351 | Hydrophilic surface: 202.379 | |||||
| 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.