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MMsINC code: MMs01709831

Type: Ionized
Formula: C₁₉H₂₀ClF₃N₃O₂+

SMILES:

Clc1ccc(NC(=O)C[NH+](CC(=O)Nc2ccccc2C(F)(F)F)CC)cc1

InChI:

InChI=1/C19H19ClF3N3O2/c1-2-26(11-17(27)24-14-9-7-13(20)8-10-14)12-18(28)25-16-6-4-3-5-15(16)19(21,22)23/h3-10H,2,11-12H2,1H3,(H,24,27)(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1671 kcal/mol

Physical Properties
Molecular Weight: 414.835 g/mol	logS: -5.57495	SlogP: 3.1523	Reactive groups: 0

Topological Properties
Globularity: 0.100841	Sterimol/B1: 2.4512	Sterimol/B2: 3.36381	Sterimol/B3: 5.20466
Sterimol/B4: 9.43749	Sterimol/L: 18.3644

Surface and Volume Properties
Accessible surface: 679.231	Positive charged surface: 331.84	Negative charged surface: 347.391	Volume: 361.25
Hydrophobic surface: 491.329	Hydrophilic surface: 187.902

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs01709830
ENAMINE-ZINC06881486