MMsINC Database Search


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MMsINC code: MMs00188968

Type: Neutral
Formula: C₂₂H₁₅FN₂O₂

SMILES:

Fc1ccccc1-c1oc2c(n1)cc(NC(=O)\C=C\c1ccccc1)cc2

InChI:

InChI=1/C22H15FN2O2/c23-18-9-5-4-8-17(18)22-25-19-14-16(11-12-20(19)27-22)24-21(26)13-10-15-6-2-1-3-7-15/h1-14H,(H,24,26)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2768 kcal/mol

Physical Properties
Molecular Weight: 358.372 g/mol	logS: -7.47134	SlogP: 5.2858	Reactive groups: 0

Topological Properties
Globularity: 0.00703798	Sterimol/B1: 2.49812	Sterimol/B2: 2.91989	Sterimol/B3: 4.11619
Sterimol/B4: 6.26821	Sterimol/L: 21.3948

Surface and Volume Properties
Accessible surface: 633.66	Positive charged surface: 336.867	Negative charged surface: 296.793	Volume: 334.875
Hydrophobic surface: 550.649	Hydrophilic surface: 83.011

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.