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MMsINC code: MMs01143682

Type: Ionized
Formula: C₂₀H₂₂ClN₄O+

SMILES:

Clc1cc(-n2nc(cc2C(=O)NCC[NH+](C)C)-c2ccccc2)ccc1

InChI:

InChI=1/C20H21ClN4O/c1-24(2)12-11-22-20(26)19-14-18(15-7-4-3-5-8-15)23-25(19)17-10-6-9-16(21)13-17/h3-10,13-14H,11-12H2,1-2H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0315 kcal/mol

Physical Properties
Molecular Weight: 369.876 g/mol	logS: -4.84081	SlogP: 2.067	Reactive groups: 0

Topological Properties
Globularity: 0.0575523	Sterimol/B1: 2.85432	Sterimol/B2: 4.56712	Sterimol/B3: 4.62696
Sterimol/B4: 9.50997	Sterimol/L: 16.955

Surface and Volume Properties
Accessible surface: 664.214	Positive charged surface: 402.724	Negative charged surface: 261.49	Volume: 362.625
Hydrophobic surface: 554.784	Hydrophilic surface: 109.43

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

search links for this molecule:

Parent related molecule:

MMs01143681
COMGENEX-ZINC04511892