MMsINC Database Search


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MMsINC code: MMs02308401

Type: Ionized
Formula: C₁₉H₂₅ClNO+

SMILES:

ClCC[NH+](CCOC(c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C19H24ClNO/c1-2-21(14-13-20)15-16-22-19(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19H,2,13-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8997 kcal/mol

Physical Properties
Molecular Weight: 318.868 g/mol	logS: -4.23497	SlogP: 3.0317	Reactive groups: 1

Topological Properties
Globularity: 0.233262	Sterimol/B1: 3.12568	Sterimol/B2: 4.89722	Sterimol/B3: 5.58879
Sterimol/B4: 7.47155	Sterimol/L: 13.0177

Surface and Volume Properties
Accessible surface: 576.773	Positive charged surface: 353.196	Negative charged surface: 223.577	Volume: 337.125
Hydrophobic surface: 474.13	Hydrophilic surface: 102.643

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

search links for this molecule:

Parent related molecule:

MMs02308400
NCID-ZINC01672326