MMsINC Database Search


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MMsINC code: MMs01104082

Type: Neutral
Formula: C₂₀H₂₀ClF₃N₂O

SMILES:

Clc1ccc(cc1)CC(=O)Nc1cc(ccc1N1CCCCC1)C(F)(F)F

InChI:

InChI=1/C20H20ClF3N2O/c21-16-7-4-14(5-8-16)12-19(27)25-17-13-15(20(22,23)24)6-9-18(17)26-10-2-1-3-11-26/h4-9,13H,1-3,10-12H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.452 kcal/mol

Physical Properties
Molecular Weight: 396.84 g/mol	logS: -5.88874	SlogP: 5.84177	Reactive groups: 0

Topological Properties
Globularity: 0.0958586	Sterimol/B1: 2.90567	Sterimol/B2: 3.29494	Sterimol/B3: 4.57921
Sterimol/B4: 8.58344	Sterimol/L: 16.9144

Surface and Volume Properties
Accessible surface: 635.373	Positive charged surface: 332.669	Negative charged surface: 302.704	Volume: 349.625
Hydrophobic surface: 498.597	Hydrophilic surface: 136.776

Pharmacophoric Properties
Hydrogen bond donors: 1	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.