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MMsINC code: MMs02275934

Type: Ionized
Formula: C₁₉H₂₃N₂O+

SMILES:

OCCC/1=CC2[NH+](C\C\1=C/C)CCc1c2[nH]c2c1cccc2

InChI:

InChI=1/C19H22N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h2-6,11,18,20,22H,7-10,12H2,1H3/p+1/b13-2+/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2533 kcal/mol

Physical Properties
Molecular Weight: 295.406 g/mol	logS: -3.03848	SlogP: 2.01417	Reactive groups: 0

Topological Properties
Globularity: 0.0446246	Sterimol/B1: 2.51715	Sterimol/B2: 2.64881	Sterimol/B3: 3.92725
Sterimol/B4: 7.55936	Sterimol/L: 15.5953

Surface and Volume Properties
Accessible surface: 559.909	Positive charged surface: 390.535	Negative charged surface: 162.84	Volume: 309.625
Hydrophobic surface: 451.364	Hydrophilic surface: 108.545

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02275933
NCID-ZINC01630806