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| SMILES: | O=C1NC(=NC(CCc2ccc(N)cc2)=C1CCCCc1ccccc1)N |
| InChI: | InChI=1/C22H26N4O/c23-18-13-10-17(11-14-18)12-15-20-19(21(27)26-22(24)25-20)9-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,10-11,13-14H,4-5,8-9,12,15,23H2,(H3,24,25,26,27) |
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Potential Energy Epot(MMFF94)=31.1066 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.477 g/mol | logS: -5.40955 | SlogP: 3.31294 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0513936 | Sterimol/B1: 3.05766 | Sterimol/B2: 3.55572 | Sterimol/B3: 6.6163 | |||
| Sterimol/B4: 8.10283 | Sterimol/L: 15.6822 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 675.59 | Positive charged surface: 440.037 | Negative charged surface: 235.553 | Volume: 370.875 | |||
| Hydrophobic surface: 460.944 | Hydrophilic surface: 214.646 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | 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.