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| SMILES: | Fc1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NCCCCC |
| InChI: | InChI=1/C23H26FN3O2/c1-2-3-6-13-25-23(29)21(27-22(28)16-9-11-18(24)12-10-16)14-17-15-26-20-8-5-4-7-19(17)20/h4-5,7-12,15,21,26H,2-3,6,13-14H2,1H3,(H,25,29)(H,27,28)/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=80.1106 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.478 g/mol | logS: -5.67725 | SlogP: 3.95447 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0402372 | Sterimol/B1: 3.57323 | Sterimol/B2: 3.6716 | Sterimol/B3: 5.40119 | |||
| Sterimol/B4: 6.11977 | Sterimol/L: 19.1743 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 667.485 | Positive charged surface: 437.51 | Negative charged surface: 227.073 | Volume: 384.5 | |||
| Hydrophobic surface: 538.439 | Hydrophilic surface: 129.046 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | 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.