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MMsINC code: MMs00342460

Type: Ionized
Formula: C₁₉H₂₂ClN₂O₂+

SMILES:

Clc1cc(cc(OC)c1OC)C[NH2+]CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H21ClN2O2/c1-23-18-10-13(9-16(20)19(18)24-2)11-21-8-7-14-12-22-17-6-4-3-5-15(14)17/h3-6,9-10,12,21-22H,7-8,11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6765 kcal/mol

Physical Properties
Molecular Weight: 345.85 g/mol	logS: -4.05531	SlogP: 3.41097	Reactive groups: 0

Topological Properties
Globularity: 0.0225467	Sterimol/B1: 2.30939	Sterimol/B2: 2.75076	Sterimol/B3: 3.42746
Sterimol/B4: 8.33034	Sterimol/L: 19.184

Surface and Volume Properties
Accessible surface: 644.186	Positive charged surface: 438.784	Negative charged surface: 199.977	Volume: 339.875
Hydrophobic surface: 552.859	Hydrophilic surface: 91.327

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00342459
ASINEX-ZINC04488639