MMsINC Database Search


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MMsINC code: MMs02762072

Type: Neutral
Formula: C₂₃H₁₅FN₂O

SMILES:

Fc1ccc(cc1)/C(=C/c1ccc(OCc2ccccc2C#N)cc1)/C#N

InChI:

InChI=1/C23H15FN2O/c24-22-9-7-18(8-10-22)21(15-26)13-17-5-11-23(12-6-17)27-16-20-4-2-1-3-19(20)14-25/h1-13H,16H2/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.054 kcal/mol

Physical Properties
Molecular Weight: 354.384 g/mol	logS: -6.48331	SlogP: 5.60697	Reactive groups: 0

Topological Properties
Globularity: 0.0119817	Sterimol/B1: 2.72441	Sterimol/B2: 3.22504	Sterimol/B3: 3.77061
Sterimol/B4: 6.8878	Sterimol/L: 20.7855

Surface and Volume Properties
Accessible surface: 637.006	Positive charged surface: 309.156	Negative charged surface: 327.85	Volume: 342.125
Hydrophobic surface: 510.833	Hydrophilic surface: 126.173

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.