MMsINC Database Search


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MMsINC code: MMs00783224

Type: Ionized
Formula: C₁₉H₂₀ClF₂N₂O+

SMILES:

Clc1cc(F)c(F)cc1C(=O)N1CC[NH+](CC1)CCc1ccccc1

InChI:

InChI=1/C19H19ClF2N2O/c20-16-13-18(22)17(21)12-15(16)19(25)24-10-8-23(9-11-24)7-6-14-4-2-1-3-5-14/h1-5,12-13H,6-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3161 kcal/mol

Physical Properties
Molecular Weight: 365.831 g/mol	logS: -4.60098	SlogP: 2.20157	Reactive groups: 0

Topological Properties
Globularity: 0.0536306	Sterimol/B1: 3.52349	Sterimol/B2: 3.60915	Sterimol/B3: 3.88085
Sterimol/B4: 5.58536	Sterimol/L: 18.0913

Surface and Volume Properties
Accessible surface: 605.385	Positive charged surface: 339.085	Negative charged surface: 266.3	Volume: 336.125
Hydrophobic surface: 554.264	Hydrophilic surface: 51.121

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00783223
CHEMBRIDGE-ZINC04749390