MMsINC Database Search


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MMsINC code: MMs01347660

Type: Tautomer
Formula: C₂₆H₂₂N₄

SMILES:

n12c(nc3c1cccc3)-c1c(NC2c2cc(n(c2C)-c2ccccc2)C)cccc1

InChI:

InChI=1/C26H22N4/c1-17-16-21(18(2)29(17)19-10-4-3-5-11-19)26-27-22-13-7-6-12-20(22)25-28-23-14-8-9-15-24(23)30(25)26/h3-16,26-27H,1-2H3/t26-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.441 kcal/mol

Physical Properties
Molecular Weight: 390.49 g/mol	logS: -6.76605	SlogP: 6.17874	Reactive groups: 0

Topological Properties
Globularity: 0.172341	Sterimol/B1: 2.20705	Sterimol/B2: 5.57498	Sterimol/B3: 7.17138
Sterimol/B4: 7.90832	Sterimol/L: 15.9992

Surface and Volume Properties
Accessible surface: 662.136	Positive charged surface: 381.974	Negative charged surface: 280.162	Volume: 393.375
Hydrophobic surface: 618.487	Hydrophilic surface: 43.649

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs01347659
ENAMINE-ZINC03280601