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| SMILES: | O=C(Nc1cc2c3c(n(c2cc1)CC)cccc3)CCCC(=O)Nc1ncccc1 |
| InChI: | InChI=1/C24H24N4O2/c1-2-28-20-9-4-3-8-18(20)19-16-17(13-14-21(19)28)26-23(29)11-7-12-24(30)27-22-10-5-6-15-25-22/h3-6,8-10,13-16H,2,7,11-12H2,1H3,(H,26,29)(H,25,27,30) |
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Potential Energy Epot(MMFF94)=77.0981 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.482 g/mol | logS: -4.95993 | SlogP: 5.2233 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0144745 | Sterimol/B1: 2.8203 | Sterimol/B2: 3.37191 | Sterimol/B3: 4.11024 | |||
| Sterimol/B4: 7.19616 | Sterimol/L: 22.5702 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 718.452 | Positive charged surface: 461.911 | Negative charged surface: 245.76 | Volume: 393 | |||
| Hydrophobic surface: 593.758 | Hydrophilic surface: 124.694 | |||||
| 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.