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| SMILES: | Fc1cc(ccc1)C(=O)Nc1cc(C(=O)NCC2OCCC2)c(N2CCCC2)cc1 |
| InChI: | InChI=1/C23H26FN3O3/c24-17-6-3-5-16(13-17)22(28)26-18-8-9-21(27-10-1-2-11-27)20(14-18)23(29)25-15-19-7-4-12-30-19/h3,5-6,8-9,13-14,19H,1-2,4,7,10-12,15H2,(H,25,29)(H,26,28)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=160.041 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.477 g/mol | logS: -4.97079 | SlogP: 3.587 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0652986 | Sterimol/B1: 2.57132 | Sterimol/B2: 4.44039 | Sterimol/B3: 4.51481 | |||
| Sterimol/B4: 9.98673 | Sterimol/L: 17.3228 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 714.321 | Positive charged surface: 488.567 | Negative charged surface: 225.754 | Volume: 389.5 | |||
| Hydrophobic surface: 622.323 | Hydrophilic surface: 91.998 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.