MMsINC Database Search


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MMsINC code: MMs01378337

Type: Neutral
Formula: C₂₂H₂₀FNO

SMILES:

Fc1ccc(cc1)C(NC(=O)C(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C22H20FNO/c1-16(17-12-14-20(23)15-13-17)24-22(25)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-16,21H,1H3,(H,24,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9132 kcal/mol

Physical Properties
Molecular Weight: 333.406 g/mol	logS: -5.62503	SlogP: 4.9305	Reactive groups: 0

Topological Properties
Globularity: 0.163027	Sterimol/B1: 2.06048	Sterimol/B2: 3.90787	Sterimol/B3: 6.33553
Sterimol/B4: 6.83924	Sterimol/L: 15.9738

Surface and Volume Properties
Accessible surface: 596.022	Positive charged surface: 319.865	Negative charged surface: 276.157	Volume: 333.75
Hydrophobic surface: 554.61	Hydrophilic surface: 41.412

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

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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Ions/Tautomers related molecules: no related molecules available.