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MMsINC code: MMs02166784

Type: Neutral
Formula: C₁₉H₁₉ClF₃N₃O

SMILES:

Clc1cccc(F)c1CN1CCC(NC(=O)Nc2ccc(F)cc2F)CC1

InChI:

InChI=1/C19H19ClF3N3O/c20-15-2-1-3-16(22)14(15)11-26-8-6-13(7-9-26)24-19(27)25-18-5-4-12(21)10-17(18)23/h1-5,10,13H,6-9,11H2,(H2,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4105 kcal/mol

Physical Properties
Molecular Weight: 397.828 g/mol	logS: -5.26559	SlogP: 4.8098	Reactive groups: 0

Topological Properties
Globularity: 0.0503328	Sterimol/B1: 2.69869	Sterimol/B2: 2.91051	Sterimol/B3: 4.62434
Sterimol/B4: 6.67138	Sterimol/L: 18.218

Surface and Volume Properties
Accessible surface: 625.336	Positive charged surface: 343.201	Negative charged surface: 282.135	Volume: 339.25
Hydrophobic surface: 563.366	Hydrophilic surface: 61.97

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02166785
MAYBRIDGE-ZINC04324669