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MMsINC code: MMs03294924

Type: Ionized
Formula: C₁₈H₂₂NO₂+

SMILES:

O1CCCOc2c1cc(cc2)C([NH3+])CCc1ccccc1

InChI:

InChI=1/C18H21NO2/c19-16(9-7-14-5-2-1-3-6-14)15-8-10-17-18(13-15)21-12-4-11-20-17/h1-3,5-6,8,10,13,16H,4,7,9,11-12,19H2/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8837 kcal/mol

Physical Properties
Molecular Weight: 284.379 g/mol	logS: -3.50792	SlogP: 2.85917	Reactive groups: 0

Topological Properties
Globularity: 0.0805027	Sterimol/B1: 2.24112	Sterimol/B2: 3.60098	Sterimol/B3: 3.68389
Sterimol/B4: 5.64335	Sterimol/L: 17.4202

Surface and Volume Properties
Accessible surface: 559.502	Positive charged surface: 399.541	Negative charged surface: 159.961	Volume: 297.25
Hydrophobic surface: 480.991	Hydrophilic surface: 78.511

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03294923
PUBCHEM-ZINC05515946