MMsINC Database Search


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MMsINC code: MMs00723992

Type: Ionized
Formula: C₁₉H₂₃ClNO+

SMILES:

Clc1ccc(OCCCC[NH+]2CCc3c(C2)cccc3)cc1

InChI:

InChI=1/C19H22ClNO/c20-18-7-9-19(10-8-18)22-14-4-3-12-21-13-11-16-5-1-2-6-17(16)15-21/h1-2,5-10H,3-4,11-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6466 kcal/mol

Physical Properties
Molecular Weight: 316.852 g/mol	logS: -4.39836	SlogP: 3.40657	Reactive groups: 0

Topological Properties
Globularity: 0.0253273	Sterimol/B1: 3.08752	Sterimol/B2: 3.34132	Sterimol/B3: 3.40769
Sterimol/B4: 5.99816	Sterimol/L: 20.4297

Surface and Volume Properties
Accessible surface: 611.267	Positive charged surface: 385.454	Negative charged surface: 225.813	Volume: 324.75
Hydrophobic surface: 585.013	Hydrophilic surface: 26.254

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00723991
CHEMBRIDGE-ZINC02839466