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MMsINC code: MMs00863478

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O(C)c1ccc(OC)cc1Nc1nc(nc2c1cccc2)-c1ccccc1O

InChI:

InChI=1/C22H19N3O3/c1-27-14-11-12-20(28-2)18(13-14)24-21-15-7-3-5-9-17(15)23-22(25-21)16-8-4-6-10-19(16)26/h3-13,26H,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.746 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -6.49047	SlogP: 4.7632	Reactive groups: 0

Topological Properties
Globularity: 0.053046	Sterimol/B1: 2.07789	Sterimol/B2: 3.59278	Sterimol/B3: 4.74325
Sterimol/B4: 10.4844	Sterimol/L: 13.3115

Surface and Volume Properties
Accessible surface: 612.785	Positive charged surface: 407.937	Negative charged surface: 194.312	Volume: 354.75
Hydrophobic surface: 531.74	Hydrophilic surface: 81.045

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.