MMsINC Database Search


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MMsINC code: MMs01352167

Type: Ionized
Formula: C₁₇H₁₉ClFN₂O+

SMILES:

Clc1cccc(F)c1C(=O)NCC([NH+](C)C)c1ccccc1

InChI:

InChI=1/C17H18ClFN2O/c1-21(2)15(12-7-4-3-5-8-12)11-20-17(22)16-13(18)9-6-10-14(16)19/h3-10,15H,11H2,1-2H3,(H,20,22)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0456 kcal/mol

Physical Properties
Molecular Weight: 321.803 g/mol	logS: -4.20168	SlogP: 2.1902	Reactive groups: 0

Topological Properties
Globularity: 0.108746	Sterimol/B1: 2.17498	Sterimol/B2: 3.76182	Sterimol/B3: 5.76746
Sterimol/B4: 6.17354	Sterimol/L: 16.4785

Surface and Volume Properties
Accessible surface: 548.185	Positive charged surface: 332.559	Negative charged surface: 215.626	Volume: 306.5
Hydrophobic surface: 486.013	Hydrophilic surface: 62.172

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

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:

MMs01352166
ENAMINE-ZINC03289084