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| SMILES: | Fc1cc(ccc1)C(=O)NC1CC2N(CC1)C(=O)C(NC2=O)Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C24H23FN4O3/c25-16-5-3-4-14(10-16)22(30)27-17-8-9-29-21(12-17)23(31)28-20(24(29)32)11-15-13-26-19-7-2-1-6-18(15)19/h1-7,10,13,17,20-21,26H,8-9,11-12H2,(H,27,30)(H,28,31)/t17-,20+,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=122.383 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 434.471 g/mol | logS: -4.88563 | SlogP: 2.13747 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0295321 | Sterimol/B1: 2.71199 | Sterimol/B2: 3.94916 | Sterimol/B3: 4.40927 | |||
| Sterimol/B4: 5.59447 | Sterimol/L: 21.9856 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 688.388 | Positive charged surface: 388.256 | Negative charged surface: 295.426 | Volume: 393.125 | |||
| Hydrophobic surface: 515.785 | Hydrophilic surface: 172.603 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.