MMsINC Database Search


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MMsINC code: MMs03063616

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8172 kcal/mol

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

Topological Properties
Globularity: 0.143108	Sterimol/B1: 2.31393	Sterimol/B2: 4.94346	Sterimol/B3: 4.95635
Sterimol/B4: 6.20486	Sterimol/L: 14.8371

Surface and Volume Properties
Accessible surface: 535.177	Positive charged surface: 369.499	Negative charged surface: 160.763	Volume: 287.625
Hydrophobic surface: 479.94	Hydrophilic surface: 55.237

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:

MMs03063615
PUBCHEM-ZINC03735592