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MMsINC code: MMs02322012

Type: Ionized
Formula: C₁₆H₂₂NO+

SMILES:

OCC[NH+](CCc1c2c(ccc1)cccc2)CC

InChI:

InChI=1/C16H21NO/c1-2-17(12-13-18)11-10-15-8-5-7-14-6-3-4-9-16(14)15/h3-9,18H,2,10-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2456 kcal/mol

Physical Properties
Molecular Weight: 244.358 g/mol	logS: -3.29596	SlogP: 1.27937	Reactive groups: 0

Topological Properties
Globularity: 0.0675932	Sterimol/B1: 2.84717	Sterimol/B2: 3.15631	Sterimol/B3: 3.47978
Sterimol/B4: 7.21755	Sterimol/L: 13.2907

Surface and Volume Properties
Accessible surface: 495.847	Positive charged surface: 340.818	Negative charged surface: 145.809	Volume: 270.375
Hydrophobic surface: 419.259	Hydrophilic surface: 76.588

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02322011
NCID-ZINC01689540