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| SMILES: | Oc1nc(nc2c1cccc2)CN(C(=O)NCc1ccccc1)C1CCCCC1 |
| InChI: | InChI=1/C23H26N4O2/c28-22-19-13-7-8-14-20(19)25-21(26-22)16-27(18-11-5-2-6-12-18)23(29)24-15-17-9-3-1-4-10-17/h1,3-4,7-10,13-14,18H,2,5-6,11-12,15-16H2,(H,24,29)(H,25,26,28) |
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Potential Energy Epot(MMFF94)=47.6602 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.487 g/mol | logS: -5.03595 | SlogP: 4.9127 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0970977 | Sterimol/B1: 3.72458 | Sterimol/B2: 3.74351 | Sterimol/B3: 6.42679 | |||
| Sterimol/B4: 7.91628 | Sterimol/L: 15.2424 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 664.992 | Positive charged surface: 445.705 | Negative charged surface: 214.041 | Volume: 386.875 | |||
| Hydrophobic surface: 566.651 | Hydrophilic surface: 98.341 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.