MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02520236

Type: Ionized
Formula: C₁₈H₁₉ClFN₂O+

SMILES:

Clc1cc(ccc1)C(=O)N1CC[NH+](CC1)Cc1ccccc1F

InChI:

InChI=1/C18H18ClFN2O/c19-16-6-3-5-14(12-16)18(23)22-10-8-21(9-11-22)13-15-4-1-2-7-17(15)20/h1-7,12H,8-11,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3959 kcal/mol

Physical Properties
Molecular Weight: 333.814 g/mol	logS: -4.24453	SlogP: 2.2864	Reactive groups: 0

Topological Properties
Globularity: 0.0686526	Sterimol/B1: 3.15331	Sterimol/B2: 3.45511	Sterimol/B3: 3.94398
Sterimol/B4: 5.32461	Sterimol/L: 17.3995

Surface and Volume Properties
Accessible surface: 574.504	Positive charged surface: 324.291	Negative charged surface: 250.213	Volume: 316.25
Hydrophobic surface: 521.607	Hydrophilic surface: 52.897

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:

MMs02520235
NIH-ZINC00115728