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MMsINC code: MMs00858086

Type: Ionized
Formula: C₂₁H₂₂ClN₂O+

SMILES:

Clc1cc(C([NH+]2CCCCC2)c2ccccc2)c(O)c2ncccc12

InChI:

InChI=1/C21H21ClN2O/c22-18-14-17(21(25)19-16(18)10-7-11-23-19)20(15-8-3-1-4-9-15)24-12-5-2-6-13-24/h1,3-4,7-11,14,20,25H,2,5-6,12-13H2/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0858 kcal/mol

Physical Properties
Molecular Weight: 353.873 g/mol	logS: -4.71487	SlogP: 3.8475	Reactive groups: 0

Topological Properties
Globularity: 0.190979	Sterimol/B1: 2.53562	Sterimol/B2: 4.42035	Sterimol/B3: 5.06466
Sterimol/B4: 10.0613	Sterimol/L: 14.9191

Surface and Volume Properties
Accessible surface: 594.293	Positive charged surface: 376.292	Negative charged surface: 212.594	Volume: 346.25
Hydrophobic surface: 539.127	Hydrophilic surface: 55.166

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00858085
CHEMDIV-ZINC00719392