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MMsINC code: MMs00928116

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

o1cccc1CNc1nc(nc2c1cccc2)Nc1ccccc1OC

InChI:

InChI=1/C20H18N4O2/c1-25-18-11-5-4-10-17(18)23-20-22-16-9-3-2-8-15(16)19(24-20)21-13-14-7-6-12-26-14/h2-12H,13H2,1H3,(H2,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0554 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -6.03405	SlogP: 4.8535	Reactive groups: 0

Topological Properties
Globularity: 0.0323279	Sterimol/B1: 2.46366	Sterimol/B2: 2.4948	Sterimol/B3: 3.9528
Sterimol/B4: 10.3652	Sterimol/L: 17.2429

Surface and Volume Properties
Accessible surface: 629.645	Positive charged surface: 389.243	Negative charged surface: 234.837	Volume: 332.875
Hydrophobic surface: 541.305	Hydrophilic surface: 88.34

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.