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ASINEX-ZINC04169559

MMsINC code: MMs00314400

Type: Ionized
Formula: C₁₉H₂₀N₅O-

SMILES:

O=C(Nc1ccc(cc1)CC)C(Cc1ccccc1C)c1nnn[n-]1

InChI:

InChI=1/C19H21N5O/c1-3-14-8-10-16(11-9-14)20-19(25)17(18-21-23-24-22-18)12-15-7-5-4-6-13(15)2/h4-11,17H,3,12H2,1-2H3,(H2,20,21,22,23,24,25)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2518 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 334.403 g/mol	logS: -4.39012	SlogP: 2.66456	Reactive groups: 0

Topological Properties
Globularity: 0.0479918	Sterimol/B1: 3.02885	Sterimol/B2: 3.97095	Sterimol/B3: 4.85519
Sterimol/B4: 5.59352	Sterimol/L: 18.9243

Surface and Volume Properties
Accessible surface: 608.384	Positive charged surface: 304.754	Negative charged surface: 303.63	Volume: 331.375
Hydrophobic surface: 462.401	Hydrophilic surface: 145.983

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs00314399
ASINEX-ZINC04169559