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| SMILES: | Fc1cc(ccc1)C1C2C(=NC(=C)C1C(=O)Nc1ncc(cc1)C)CC(CC2=O)C |
| InChI: | InChI=1/C24H24FN3O2/c1-13-7-8-20(26-12-13)28-24(30)21-15(3)27-18-9-14(2)10-19(29)23(18)22(21)16-5-4-6-17(25)11-16/h4-8,11-12,14,21-23H,3,9-10H2,1-2H3,(H,26,28,30)/t14-,21-,22-,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=134.971 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.473 g/mol | logS: -4.41019 | SlogP: 4.45112 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0797229 | Sterimol/B1: 3.62369 | Sterimol/B2: 4.82491 | Sterimol/B3: 4.86607 | |||
| Sterimol/B4: 5.4446 | Sterimol/L: 18.3431 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 640.07 | Positive charged surface: 421.578 | Negative charged surface: 218.492 | Volume: 382.125 | |||
| Hydrophobic surface: 536.844 | Hydrophilic surface: 103.226 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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