MMsINC Database Search


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MMsINC code: MMs03350535

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(C)c1ccc(OC)cc1\C=N/c1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H19N3O2/c1-26-16-11-12-21(27-2)15(13-16)14-23-18-8-4-3-7-17(18)22-24-19-9-5-6-10-20(19)25-22/h3-14H,1-2H3,(H,24,25)/b23-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.409 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -6.51574	SlogP: 4.9977	Reactive groups: 0

Topological Properties
Globularity: 0.141495	Sterimol/B1: 2.32132	Sterimol/B2: 2.93097	Sterimol/B3: 6.71877
Sterimol/B4: 8.56735	Sterimol/L: 15.7321

Surface and Volume Properties
Accessible surface: 614.638	Positive charged surface: 432.246	Negative charged surface: 182.392	Volume: 345.5
Hydrophobic surface: 554.095	Hydrophilic surface: 60.543

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.