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MMsINC code: MMs00154188

Type: Tautomer
Formula: C₂₃H₂₀N₄O₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=N/NC(=O)c1n2c(nc1C)C=CC=C2

InChI:

InChI=1/C23H20N4O2/c1-17-22(27-14-6-5-9-21(27)25-17)23(28)26-24-15-18-10-12-20(13-11-18)29-16-19-7-3-2-4-8-19/h2-15H,16H2,1H3,(H,26,28)/b24-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.119 kcal/mol

Physical Properties
Molecular Weight: 384.439 g/mol	logS: -5.05358	SlogP: 4.29832	Reactive groups: 0

Topological Properties
Globularity: 0.0367718	Sterimol/B1: 3.031	Sterimol/B2: 3.88696	Sterimol/B3: 5.69358
Sterimol/B4: 6.48379	Sterimol/L: 18.7695

Surface and Volume Properties
Accessible surface: 657.069	Positive charged surface: 365.363	Negative charged surface: 291.706	Volume: 371.75
Hydrophobic surface: 549.642	Hydrophilic surface: 107.427

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

MMs00154187
ASINEX-ZINC00726459