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MMsINC code: MMs00762238

Type: Ionized
Formula: C₂₀H₂₅ClN₃O₂+

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1ccc(N2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C20H24ClN3O2/c1-3-26-19-9-4-15(14-18(19)21)20(25)22-16-5-7-17(8-6-16)24-12-10-23(2)11-13-24/h4-9,14H,3,10-13H2,1-2H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.014 kcal/mol

Physical Properties
Molecular Weight: 374.892 g/mol	logS: -4.4165	SlogP: 2.3257	Reactive groups: 0

Topological Properties
Globularity: 0.0223199	Sterimol/B1: 2.98265	Sterimol/B2: 3.92636	Sterimol/B3: 3.96589
Sterimol/B4: 4.33698	Sterimol/L: 22.6676

Surface and Volume Properties
Accessible surface: 673.238	Positive charged surface: 464.346	Negative charged surface: 208.892	Volume: 367.375
Hydrophobic surface: 553.933	Hydrophilic surface: 119.305

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

MMs00762237
CHEMBRIDGE-ZINC04122523