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MMsINC code: MMs02008277

Type: Neutral
Formula: C₂₂H₂₀N₄O₃

SMILES:

O(CC)c1ccccc1C(=O)Nc1cc(ccc1OC)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C22H20N4O3/c1-3-29-19-8-5-4-7-16(19)21(27)24-17-13-15(9-10-20(17)28-2)18-14-26-12-6-11-23-22(26)25-18/h4-14H,3H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.325 kcal/mol

Physical Properties
Molecular Weight: 388.427 g/mol	logS: -5.85624	SlogP: 4.3963	Reactive groups: 0

Topological Properties
Globularity: 0.035453	Sterimol/B1: 2.39159	Sterimol/B2: 2.44898	Sterimol/B3: 4.40674
Sterimol/B4: 11.9752	Sterimol/L: 17.8754

Surface and Volume Properties
Accessible surface: 679.607	Positive charged surface: 451.87	Negative charged surface: 227.737	Volume: 366.75
Hydrophobic surface: 531.513	Hydrophilic surface: 148.094

Pharmacophoric Properties
Hydrogen bond donors: 1	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.