MMsINC Database Search


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MMsINC code: MMs02649350

Type: Ionized
Formula: C₁₃H₂₂FN₂+

SMILES:

Fc1ccccc1C[NH+](CCN(C)C)CC

InChI:

InChI=1/C13H21FN2/c1-4-16(10-9-15(2)3)11-12-7-5-6-8-13(12)14/h5-8H,4,9-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1837 kcal/mol

Physical Properties
Molecular Weight: 225.331 g/mol	logS: -1.75202	SlogP: 1.0585	Reactive groups: 0

Topological Properties
Globularity: 0.20772	Sterimol/B1: 2.45897	Sterimol/B2: 3.06828	Sterimol/B3: 4.68165
Sterimol/B4: 7.81115	Sterimol/L: 11.9993

Surface and Volume Properties
Accessible surface: 484.109	Positive charged surface: 375.706	Negative charged surface: 108.404	Volume: 249.375
Hydrophobic surface: 449.251	Hydrophilic surface: 34.858

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:

MMs02649349
PUBCHEM-ZINC00278123