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ASINEX-ZINC04861765

MMsINC code: MMs00388415

Type: Ionized
Formula: C₂₂H₂₆ClN₄O+

SMILES:

Clc1cc2nc([nH]c2cc1)C1CC[NH+](CC1)CC(=O)Nc1ccccc1CC

InChI:

InChI=1/C22H25ClN4O/c1-2-15-5-3-4-6-18(15)24-21(28)14-27-11-9-16(10-12-27)22-25-19-8-7-17(23)13-20(19)26-22/h3-8,13,16H,2,9-12,14H2,1H3,(H,24,28)(H,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4411 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.93 g/mol	logS: -5.37828	SlogP: 3.17967	Reactive groups: 0

Topological Properties
Globularity: 0.0293416	Sterimol/B1: 2.51943	Sterimol/B2: 2.98152	Sterimol/B3: 4.06803
Sterimol/B4: 7.52318	Sterimol/L: 21.9844

Surface and Volume Properties
Accessible surface: 704.559	Positive charged surface: 433.381	Negative charged surface: 271.178	Volume: 388.625
Hydrophobic surface: 599.984	Hydrophilic surface: 104.575

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:

MMs00388414
ASINEX-ZINC04861765