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| SMILES: | Fc1ccccc1\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)NCCCn1ccnc1 |
| InChI: | InChI=1/C23H23FN4O2/c1-17-7-9-18(10-8-17)22(29)27-21(15-19-5-2-3-6-20(19)24)23(30)26-11-4-13-28-14-12-25-16-28/h2-3,5-10,12,14-16H,4,11,13H2,1H3,(H,26,30)(H,27,29)/b21-15+ |
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Potential Energy Epot(MMFF94)=99.2797 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.461 g/mol | logS: -5.30609 | SlogP: 3.57442 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0556256 | Sterimol/B1: 3.66186 | Sterimol/B2: 4.16153 | Sterimol/B3: 4.53518 | |||
| Sterimol/B4: 8.13877 | Sterimol/L: 19.4647 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.99 | Positive charged surface: 448.681 | Negative charged surface: 259.309 | Volume: 389.375 | |||
| Hydrophobic surface: 612.996 | Hydrophilic surface: 94.994 | |||||
| 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.