MMsINC Database Search


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MMsINC code: MMs00063968

Type: Tautomer
Formula: C₂₂H₂₀N₄

SMILES:

n12c(nc3c1cccc3)C(C#N)=C(C)C(CC)=C2Nc1cc(ccc1)C

InChI:

InChI=1/C22H20N4/c1-4-17-15(3)18(13-23)22-25-19-10-5-6-11-20(19)26(22)21(17)24-16-9-7-8-14(2)12-16/h5-12,24H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.816 kcal/mol

Physical Properties
Molecular Weight: 340.43 g/mol	logS: -6.10021	SlogP: 5.3461	Reactive groups: 0

Topological Properties
Globularity: 0.116667	Sterimol/B1: 2.54863	Sterimol/B2: 3.68634	Sterimol/B3: 4.05988
Sterimol/B4: 9.98674	Sterimol/L: 14.4285

Surface and Volume Properties
Accessible surface: 586.261	Positive charged surface: 339.561	Negative charged surface: 246.7	Volume: 341.875
Hydrophobic surface: 460.551	Hydrophilic surface: 125.71

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00063967
ASINEX-ZINC00045600