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MMsINC code: MMs00366409

Type: Neutral
Formula: C₂₂H₁₈N₄O₂

SMILES:

OC(=O)c1ccc(N\N=C\c2nc3c(n2Cc2ccccc2)cccc3)cc1

InChI:

InChI=1/C22H18N4O2/c27-22(28)17-10-12-18(13-11-17)25-23-14-21-24-19-8-4-5-9-20(19)26(21)15-16-6-2-1-3-7-16/h1-14,25H,15H2,(H,27,28)/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6577 kcal/mol

Physical Properties
Molecular Weight: 370.412 g/mol	logS: -4.88974	SlogP: 4.4952	Reactive groups: 0

Topological Properties
Globularity: 0.0473017	Sterimol/B1: 2.263	Sterimol/B2: 2.28321	Sterimol/B3: 5.21037
Sterimol/B4: 10.028	Sterimol/L: 17.6994

Surface and Volume Properties
Accessible surface: 649.829	Positive charged surface: 362.256	Negative charged surface: 287.573	Volume: 356.875
Hydrophobic surface: 485.062	Hydrophilic surface: 164.767

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Ions/Tautomers related molecules

MMs00366410
ASINEX-ZINC04725927