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| SMILES: | Fc1cc(ccc1)-c1nc(ncc1)NC1C2OCC(NC(=O)Nc3ccc(OC)cc3)C2OC1 |
| InChI: | InChI=1/C24H24FN5O4/c1-32-17-7-5-16(6-8-17)27-24(31)30-20-13-34-21-19(12-33-22(20)21)29-23-26-10-9-18(28-23)14-3-2-4-15(25)11-14/h2-11,19-22H,12-13H2,1H3,(H,26,28,29)(H2,27,30,31)/t19-,20-,21+,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=96.8773 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.485 g/mol | logS: -5.84709 | SlogP: 3.0597 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0136608 | Sterimol/B1: 3.46521 | Sterimol/B2: 3.78478 | Sterimol/B3: 4.6615 | |||
| Sterimol/B4: 5.80413 | Sterimol/L: 26.6119 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 777.955 | Positive charged surface: 530.38 | Negative charged surface: 242.045 | Volume: 422.5 | |||
| Hydrophobic surface: 633.526 | Hydrophilic surface: 144.429 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.