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| SMILES: | O=C1NC(=Nc2c1cccc2)CN(C(=O)NCc1ccccc1)C1CCCC1 |
| InChI: | InChI=1/C22H24N4O2/c27-21-18-12-6-7-13-19(18)24-20(25-21)15-26(17-10-4-5-11-17)22(28)23-14-16-8-2-1-3-9-16/h1-3,6-9,12-13,17H,4-5,10-11,14-15H2,(H,23,28)(H,24,25,27) |
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Potential Energy Epot(MMFF94)=59.6878 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.46 g/mol | logS: -4.82307 | SlogP: 3.8808 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.143413 | Sterimol/B1: 3.61309 | Sterimol/B2: 4.59283 | Sterimol/B3: 5.16087 | |||
| Sterimol/B4: 7.80876 | Sterimol/L: 16.1391 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 643.171 | Positive charged surface: 398.099 | Negative charged surface: 245.072 | Volume: 366.75 | |||
| Hydrophobic surface: 532.544 | Hydrophilic surface: 110.627 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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.