MMsINC Database Search


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MMsINC code: MMs00778137

Type: Ionized
Formula: C₁₉H₁₉ClF₃N₂O₂+

SMILES:

Clc1ccc(NC(=O)c2ccc(cc2)C[NH+]2CCOCC2)cc1C(F)(F)F

InChI:

InChI=1/C19H18ClF3N2O2/c20-17-6-5-15(11-16(17)19(21,22)23)24-18(26)14-3-1-13(2-4-14)12-25-7-9-27-10-8-25/h1-6,11H,7-10,12H2,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4856 kcal/mol

Physical Properties
Molecular Weight: 399.82 g/mol	logS: -5.28425	SlogP: 3.6041	Reactive groups: 0

Topological Properties
Globularity: 0.0432929	Sterimol/B1: 2.51308	Sterimol/B2: 3.1683	Sterimol/B3: 4.23798
Sterimol/B4: 6.78936	Sterimol/L: 19.7116

Surface and Volume Properties
Accessible surface: 633.042	Positive charged surface: 347.058	Negative charged surface: 285.984	Volume: 344.875
Hydrophobic surface: 464.926	Hydrophilic surface: 168.116

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00778136
CHEMBRIDGE-ZINC04701809