MMsINC Database Search


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MMsINC code: MMs00364491

Type: Tautomer
Formula: C₂₃H₂₂N₄

SMILES:

n12c(nc3c1cccc3)C(C#N)=C(C)C(Cc1ccccc1)=C2NCCC

InChI:

InChI=1/C23H22N4/c1-3-13-25-22-18(14-17-9-5-4-6-10-17)16(2)19(15-24)23-26-20-11-7-8-12-21(20)27(22)23/h4-12,25H,3,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.704 kcal/mol

Physical Properties
Molecular Weight: 354.457 g/mol	logS: -5.6382	SlogP: 4.75785	Reactive groups: 0

Topological Properties
Globularity: 0.180529	Sterimol/B1: 2.49007	Sterimol/B2: 2.51963	Sterimol/B3: 5.93224
Sterimol/B4: 10.8288	Sterimol/L: 14.6903

Surface and Volume Properties
Accessible surface: 605.46	Positive charged surface: 345.564	Negative charged surface: 259.896	Volume: 360.75
Hydrophobic surface: 484.428	Hydrophilic surface: 121.032

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00364490
ASINEX-ZINC04714810