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MMsINC code: MMs03063614

Type: Ionized
Formula: C₁₈H₁₈FN₂O+

SMILES:

Fc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1ccccc1OC

InChI:

InChI=1/C18H17FN2O/c1-22-16-5-3-2-4-13(16)17-18-12(8-9-20-17)14-10-11(19)6-7-15(14)21-18/h2-7,10,17,20-21H,8-9H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8174 kcal/mol

Physical Properties
Molecular Weight: 297.353 g/mol	logS: -3.84094	SlogP: 2.61997	Reactive groups: 0

Topological Properties
Globularity: 0.143276	Sterimol/B1: 2.31498	Sterimol/B2: 4.94557	Sterimol/B3: 4.9547
Sterimol/B4: 6.20923	Sterimol/L: 14.8359

Surface and Volume Properties
Accessible surface: 533.336	Positive charged surface: 368.769	Negative charged surface: 159.948	Volume: 287.25
Hydrophobic surface: 477.695	Hydrophilic surface: 55.641

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:

MMs03063613
PUBCHEM-ZINC03735591