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| SMILES: | O=C(Nc1c2c(nc3c1cccc3)cccc2)c1n[nH]c2c1CCCC2 |
| InChI: | InChI=1/C21H18N4O/c26-21(20-15-9-3-6-12-18(15)24-25-20)23-19-13-7-1-4-10-16(13)22-17-11-5-2-8-14(17)19/h1-2,4-5,7-8,10-11H,3,6,9,12H2,(H,24,25)(H,22,23,26) |
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Potential Energy Epot(MMFF94)=110.706 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.402 g/mol | logS: -5.46786 | SlogP: 4.24214 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0934367 | Sterimol/B1: 2.44574 | Sterimol/B2: 4.17155 | Sterimol/B3: 4.38257 | |||
| Sterimol/B4: 9.63187 | Sterimol/L: 15.3063 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 596.308 | Positive charged surface: 374.436 | Negative charged surface: 212.915 | Volume: 325.25 | |||
| Hydrophobic surface: 473.863 | Hydrophilic surface: 122.445 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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.