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MMsINC code: MMs00778136

Type: Neutral
Formula: C₁₉H₁₈ClF₃N₂O₂

SMILES:

Clc1ccc(NC(=O)c2ccc(cc2)CN2CCOCC2)cc1C(F)(F)F

InChI:

InChI=1/C19H18ClF3N2O2/c20-17-6-5-15(11-16(17)19(21,22)23)24-18(26)14-3-1-13(2-4-14)12-25-7-9-27-10-8-25/h1-6,11H,7-10,12H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.325 kcal/mol

Physical Properties
Molecular Weight: 398.812 g/mol	logS: -5.30864	SlogP: 5.0212	Reactive groups: 0

Topological Properties
Globularity: 0.0365869	Sterimol/B1: 2.25017	Sterimol/B2: 3.249	Sterimol/B3: 3.71503
Sterimol/B4: 6.77292	Sterimol/L: 19.5786

Surface and Volume Properties
Accessible surface: 616.251	Positive charged surface: 333.935	Negative charged surface: 282.316	Volume: 339.75
Hydrophobic surface: 466.077	Hydrophilic surface: 150.174

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00778137
CHEMBRIDGE-ZINC04701809