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| SMILES: | Fc1ccccc1NC(=O)N(CC1=Cc2cc(ccc2NC1=O)C)CC1OCCC1 |
| InChI: | InChI=1/C23H24FN3O3/c1-15-8-9-20-16(11-15)12-17(22(28)25-20)13-27(14-18-5-4-10-30-18)23(29)26-21-7-3-2-6-19(21)24/h2-3,6-9,11-12,18H,4-5,10,13-14H2,1H3,(H,25,28)(H,26,29)/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=73.2438 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.461 g/mol | logS: -5.42036 | SlogP: 4.18272 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.097559 | Sterimol/B1: 3.49473 | Sterimol/B2: 4.3738 | Sterimol/B3: 7.06484 | |||
| Sterimol/B4: 7.12003 | Sterimol/L: 16.1326 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 679.18 | Positive charged surface: 438.076 | Negative charged surface: 241.105 | Volume: 386.625 | |||
| Hydrophobic surface: 600.903 | Hydrophilic surface: 78.277 | |||||
| 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.