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MMsINC code: MMs02328145

Type: Ionized
Formula: C₁₅H₂₀NO₂+

SMILES:

OCC[NH+](Cc1cc2c(cc1)cccc2)CCO

InChI:

InChI=1/C15H19NO2/c17-9-7-16(8-10-18)12-13-5-6-14-3-1-2-4-15(14)11-13/h1-6,11,17-18H,7-10,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1288 kcal/mol

Physical Properties
Molecular Weight: 246.33 g/mol	logS: -2.70474	SlogP: 0.4757	Reactive groups: 0

Topological Properties
Globularity: 0.186912	Sterimol/B1: 3.85529	Sterimol/B2: 4.02591	Sterimol/B3: 4.28968
Sterimol/B4: 4.96158	Sterimol/L: 13.419

Surface and Volume Properties
Accessible surface: 487.663	Positive charged surface: 359.865	Negative charged surface: 116.996	Volume: 260
Hydrophobic surface: 401.435	Hydrophilic surface: 86.228

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

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Parent related molecule:

MMs02328144
NCID-ZINC01697620