MMsINC Database Search


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MMsINC code: MMs00780467

Type: Neutral
Formula: C₂₅H₁₉FN₂O₂

SMILES:

Fc1ccc(cc1)C(=O)\C=C/c1cn(nc1-c1ccc(OC)cc1)-c1ccccc1

InChI:

InChI=1/C25H19FN2O2/c1-30-23-14-9-19(10-15-23)25-20(17-28(27-25)22-5-3-2-4-6-22)11-16-24(29)18-7-12-21(26)13-8-18/h2-17H,1H3/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.664 kcal/mol

Physical Properties
Molecular Weight: 398.437 g/mol	logS: -6.85796	SlogP: 5.5831	Reactive groups: 1

Topological Properties
Globularity: 0.0593737	Sterimol/B1: 3.02934	Sterimol/B2: 4.31611	Sterimol/B3: 5.44239
Sterimol/B4: 9.65977	Sterimol/L: 16.506

Surface and Volume Properties
Accessible surface: 682.399	Positive charged surface: 370.04	Negative charged surface: 312.359	Volume: 382.375
Hydrophobic surface: 639.903	Hydrophilic surface: 42.496

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.