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| SMILES: | Fc1cc2c(n3c(c2)C(=O)N(N=C3CC)CC(=O)NCCCc2ccccc2)cc1 |
| InChI: | InChI=1/C23H23FN4O2/c1-2-21-26-27(15-22(29)25-12-6-9-16-7-4-3-5-8-16)23(30)20-14-17-13-18(24)10-11-19(17)28(20)21/h3-5,7-8,10-11,13-14H,2,6,9,12,15H2,1H3,(H,25,29) |
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Potential Energy Epot(MMFF94)=91.3322 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.461 g/mol | logS: -5.21251 | SlogP: 3.55677 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0269421 | Sterimol/B1: 2.42905 | Sterimol/B2: 3.57627 | Sterimol/B3: 3.6014 | |||
| Sterimol/B4: 8.37833 | Sterimol/L: 22.5482 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 703.152 | Positive charged surface: 417.441 | Negative charged surface: 280.698 | Volume: 388 | |||
| Hydrophobic surface: 580.778 | Hydrophilic surface: 122.374 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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.