MMsINC Database Search


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MMsINC code: MMs00930035

Type: Tautomer
Formula: C₂₆H₂₀N₄

SMILES:

n12c(nc3c1cccc3)C(C#N)=C(C)C(Cc1ccccc1)=C2Nc1ccccc1

InChI:

InChI=1/C26H20N4/c1-18-21(16-19-10-4-2-5-11-19)25(28-20-12-6-3-7-13-20)30-24-15-9-8-14-23(24)29-26(30)22(18)17-27/h2-15,28H,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.219 kcal/mol

Physical Properties
Molecular Weight: 388.474 g/mol	logS: -6.93308	SlogP: 5.87035	Reactive groups: 0

Topological Properties
Globularity: 0.214821	Sterimol/B1: 2.81249	Sterimol/B2: 5.18026	Sterimol/B3: 5.9165
Sterimol/B4: 7.84793	Sterimol/L: 14.6125

Surface and Volume Properties
Accessible surface: 625.119	Positive charged surface: 336.056	Negative charged surface: 289.062	Volume: 384.75
Hydrophobic surface: 530.605	Hydrophilic surface: 94.514

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: 0

search links for this molecule:

Parent related molecule:

MMs00930034
CHEMDIV-ZINC04160107