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MMsINC code: MMs00406781

Type: Ionized
Formula: C₂₁H₂₄ClN₄O₃+

SMILES:

Clc1ccc(OCC(=O)Nc2nc3c(n2CC[NH+]2CCOCC2)cccc3)cc1

InChI:

InChI=1/C21H23ClN4O3/c22-16-5-7-17(8-6-16)29-15-20(27)24-21-23-18-3-1-2-4-19(18)26(21)10-9-25-11-13-28-14-12-25/h1-8H,9-15H2,(H,23,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6017 kcal/mol

Physical Properties
Molecular Weight: 415.901 g/mol	logS: -5.24641	SlogP: 1.8887	Reactive groups: 0

Topological Properties
Globularity: 0.0490104	Sterimol/B1: 2.41149	Sterimol/B2: 3.3064	Sterimol/B3: 3.3069
Sterimol/B4: 11.5292	Sterimol/L: 18.7883

Surface and Volume Properties
Accessible surface: 715.542	Positive charged surface: 444.541	Negative charged surface: 271.001	Volume: 391.125
Hydrophobic surface: 601.635	Hydrophilic surface: 113.907

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00406780
ASINEX-ZINC04941719