MMsINC Database Search


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MMsINC code: MMs02839033

Type: Ionized
Formula: C₂₀H₂₃ClNO+

SMILES:

Clc1cc2c(C=Cc3c(cccc3)C2(O)CCC[NH+](C)C)cc1

InChI:

InChI=1/C20H22ClNO/c1-22(2)13-5-12-20(23)18-7-4-3-6-15(18)8-9-16-10-11-17(21)14-19(16)20/h3-4,6-11,14,23H,5,12-13H2,1-2H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6981 kcal/mol

Physical Properties
Molecular Weight: 328.863 g/mol	logS: -4.53691	SlogP: 3.2959	Reactive groups: 0

Topological Properties
Globularity: 0.218289	Sterimol/B1: 3.47958	Sterimol/B2: 4.09675	Sterimol/B3: 5.49602
Sterimol/B4: 7.48478	Sterimol/L: 14.4587

Surface and Volume Properties
Accessible surface: 585.877	Positive charged surface: 384.325	Negative charged surface: 201.552	Volume: 334.25
Hydrophobic surface: 508.715	Hydrophilic surface: 77.162

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02839032
PUBCHEM-ZINC01995890