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ASINEX-ZINC01326345

MMsINC code: MMs00235391

Type: Ionized
Formula: C₂₁H₂₄ClN₄O+

SMILES:

Clc1cc2nc([nH]c2cc1)C1CC[NH+](CC1)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C21H23ClN4O/c1-14-2-5-17(6-3-14)23-20(27)13-26-10-8-15(9-11-26)21-24-18-7-4-16(22)12-19(18)25-21/h2-7,12,15H,8-11,13H2,1H3,(H,23,27)(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9164 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 383.903 g/mol	logS: -5.17651	SlogP: 2.92572	Reactive groups: 0

Topological Properties
Globularity: 0.0266183	Sterimol/B1: 2.56974	Sterimol/B2: 3.24346	Sterimol/B3: 3.76805
Sterimol/B4: 6.47891	Sterimol/L: 23.0955

Surface and Volume Properties
Accessible surface: 678.672	Positive charged surface: 412.721	Negative charged surface: 265.951	Volume: 371.625
Hydrophobic surface: 582.569	Hydrophilic surface: 96.103

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs00235390
ASINEX-ZINC01326345