MMsINC Database Search


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MMsINC code: MMs00513929

Type: Neutral
Formula: C₁₉H₁₇ClF₂N₂O

SMILES:

Clc1cc(F)c(F)cc1C(=O)NCCc1c2cc(ccc2[nH]c1C)C

InChI:

InChI=1/C19H17ClF2N2O/c1-10-3-4-18-13(7-10)12(11(2)24-18)5-6-23-19(25)14-8-16(21)17(22)9-15(14)20/h3-4,7-9,24H,5-6H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1336 kcal/mol

Physical Properties
Molecular Weight: 362.807 g/mol	logS: -5.76184	SlogP: 4.68881	Reactive groups: 0

Topological Properties
Globularity: 0.0668546	Sterimol/B1: 1.969	Sterimol/B2: 3.91136	Sterimol/B3: 5.34003
Sterimol/B4: 9.31923	Sterimol/L: 17.2032

Surface and Volume Properties
Accessible surface: 606.268	Positive charged surface: 306.177	Negative charged surface: 295.593	Volume: 324
Hydrophobic surface: 542.484	Hydrophilic surface: 63.784

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.