MMsINC Database Search


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MMsINC code: MMs00277177

Type: Ionized
Formula: C₁₆H₁₈F₂NO+

SMILES:

Fc1cc(ccc1F)C[NH2+]CCc1ccc(OC)cc1

InChI:

InChI=1/C16H17F2NO/c1-20-14-5-2-12(3-6-14)8-9-19-11-13-4-7-15(17)16(18)10-13/h2-7,10,19H,8-9,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4796 kcal/mol

Physical Properties
Molecular Weight: 278.322 g/mol	logS: -3.5707	SlogP: 2.54587	Reactive groups: 0

Topological Properties
Globularity: 0.0292828	Sterimol/B1: 2.67651	Sterimol/B2: 3.39856	Sterimol/B3: 3.69427
Sterimol/B4: 4.63286	Sterimol/L: 18.8652

Surface and Volume Properties
Accessible surface: 549.809	Positive charged surface: 352.714	Negative charged surface: 197.095	Volume: 273.5
Hydrophobic surface: 509.908	Hydrophilic surface: 39.901

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

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Parent related molecule:

MMs00277176
ASINEX-ZINC02738290