MMsINC Database Search


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MMsINC code: MMs01361156

Type: Neutral
Formula: C₂₀H₁₆ClF₃N₂O

SMILES:

Clc1ccc(NC(=O)c2cc3c4CCCCc4[nH]c3cc2)cc1C(F)(F)F

InChI:

InChI=1/C20H16ClF3N2O/c21-16-7-6-12(10-15(16)20(22,23)24)25-19(27)11-5-8-18-14(9-11)13-3-1-2-4-17(13)26-18/h5-10,26H,1-4H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.339 kcal/mol

Physical Properties
Molecular Weight: 392.808 g/mol	logS: -6.52442	SlogP: 6.28264	Reactive groups: 0

Topological Properties
Globularity: 0.0215472	Sterimol/B1: 2.46742	Sterimol/B2: 3.16259	Sterimol/B3: 3.92891
Sterimol/B4: 6.25317	Sterimol/L: 18.8665

Surface and Volume Properties
Accessible surface: 600.271	Positive charged surface: 299.812	Negative charged surface: 294.648	Volume: 331.375
Hydrophobic surface: 441.938	Hydrophilic surface: 158.333

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.