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MMsINC code: MMs02064719

Type: Ionized
Formula: C₂₁H₂₇ClN₃O+

SMILES:

Clc1ccccc1C(=O)NCC([NH+]1CCN(CC1)C)c1ccc(cc1)C

InChI:

InChI=1/C21H26ClN3O/c1-16-7-9-17(10-8-16)20(25-13-11-24(2)12-14-25)15-23-21(26)18-5-3-4-6-19(18)22/h3-10,20H,11-15H2,1-2H3,(H,23,26)/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4299 kcal/mol

Physical Properties
Molecular Weight: 372.92 g/mol	logS: -4.42735	SlogP: 2.04532	Reactive groups: 0

Topological Properties
Globularity: 0.10984	Sterimol/B1: 2.15082	Sterimol/B2: 4.14863	Sterimol/B3: 4.6283
Sterimol/B4: 9.40198	Sterimol/L: 17.2903

Surface and Volume Properties
Accessible surface: 651.518	Positive charged surface: 443.654	Negative charged surface: 207.865	Volume: 377.625
Hydrophobic surface: 606.555	Hydrophilic surface: 44.963

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:

MMs02064718
IFLAB-ZINC04850769