MMsINC Database Search


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

MMsINC code: MMs02649127

Type: Ionized
Formula: C₁₃H₂₂FN₂+

SMILES:

Fc1ccc(cc1)C[NH+](CCN(C)C)CC

InChI:

InChI=1/C13H21FN2/c1-4-16(10-9-15(2)3)11-12-5-7-13(14)8-6-12/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)=44.3255 kcal/mol

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

Topological Properties
Globularity: 0.199205	Sterimol/B1: 2.47812	Sterimol/B2: 3.03987	Sterimol/B3: 4.33082
Sterimol/B4: 8.15161	Sterimol/L: 12.0396

Surface and Volume Properties
Accessible surface: 490.238	Positive charged surface: 368.731	Negative charged surface: 121.507	Volume: 248.625
Hydrophobic surface: 453.919	Hydrophilic surface: 36.319

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:

MMs02649126
PUBCHEM-ZINC00277435