MMsINC Database Search


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MMsINC code: MMs00662691

Type: Neutral
Formula: C₁₉H₁₆ClF₃N₂O₂

SMILES:

Clc1ccc(NC(=O)C2CC(=O)N(C2)Cc2ccccc2)cc1C(F)(F)F

InChI:

InChI=1/C19H16ClF3N2O2/c20-16-7-6-14(9-15(16)19(21,22)23)24-18(27)13-8-17(26)25(11-13)10-12-4-2-1-3-5-12/h1-7,9,13H,8,10-11H2,(H,24,27)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3093 kcal/mol

Physical Properties
Molecular Weight: 396.796 g/mol	logS: -4.99953	SlogP: 4.9239	Reactive groups: 0

Topological Properties
Globularity: 0.049926	Sterimol/B1: 2.29575	Sterimol/B2: 3.94815	Sterimol/B3: 5.05688
Sterimol/B4: 5.30889	Sterimol/L: 18.232

Surface and Volume Properties
Accessible surface: 613.794	Positive charged surface: 293.91	Negative charged surface: 319.885	Volume: 333
Hydrophobic surface: 440.389	Hydrophilic surface: 173.405

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.