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| SMILES: | Fc1cc(F)ccc1NC(=O)NC1CCN(C(=O)C=C(C)C)C1C(=O)NC(Cc1ccccc1)C( =O)N |
| InChI: | InChI=1/C26H29F2N5O4/c1-15(2)12-22(34)33-11-10-20(32-26(37)31-19-9-8-17(27)14-18(19)28)23(33)25(36)30-21(24(29)35)13-16-6-4-3-5-7-16/h3-9,12,14,20-21,23H,10-11,13H2,1-2H3,(H2,29,35)(H,30,36)(H2,31,32,37)/t20-,21+,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=122.242 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 513.545 g/mol | logS: -5.87287 | SlogP: 2.23477 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0807682 | Sterimol/B1: 4.09251 | Sterimol/B2: 4.8899 | Sterimol/B3: 4.91545 | |||
| Sterimol/B4: 7.22987 | Sterimol/L: 19.4711 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 765.726 | Positive charged surface: 454.559 | Negative charged surface: 311.167 | Volume: 469 | |||
| Hydrophobic surface: 599.97 | Hydrophilic surface: 165.756 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.