MMsINC Database Search


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MMsINC code: MMs02103234

Type: Neutral
Formula: C₁₆H₁₄ClF₃N₂O

SMILES:

Clc1cc(cnc1CC(=O)NC(C)c1ccccc1)C(F)(F)F

InChI:

InChI=1/C16H14ClF3N2O/c1-10(11-5-3-2-4-6-11)22-15(23)8-14-13(17)7-12(9-21-14)16(18,19)20/h2-7,9-10H,8H2,1H3,(H,22,23)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9322 kcal/mol

Physical Properties
Molecular Weight: 342.748 g/mol	logS: -4.37321	SlogP: 4.58067	Reactive groups: 0

Topological Properties
Globularity: 0.0750103	Sterimol/B1: 1.969	Sterimol/B2: 3.59256	Sterimol/B3: 4.0033
Sterimol/B4: 7.06866	Sterimol/L: 17.2886

Surface and Volume Properties
Accessible surface: 561.308	Positive charged surface: 254.129	Negative charged surface: 307.179	Volume: 289.75
Hydrophobic surface: 399.939	Hydrophilic surface: 161.369

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.