MMsINC Database Search


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MMsINC code: MMs00311800

Type: Tautomer
Formula: C₂₇H₂₂N₄

SMILES:

n12c(nc3c1cccc3)C(C#N)=C(C)C(Cc1ccccc1)=C2NCc1ccccc1

InChI:

InChI=1/C27H22N4/c1-19-22(16-20-10-4-2-5-11-20)26(29-18-21-12-6-3-7-13-21)31-25-15-9-8-14-24(25)30-27(31)23(19)17-28/h2-15,29H,16,18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.827 kcal/mol

Physical Properties
Molecular Weight: 402.501 g/mol	logS: -6.87712	SlogP: 5.81445	Reactive groups: 0

Topological Properties
Globularity: 0.169708	Sterimol/B1: 2.38211	Sterimol/B2: 5.94141	Sterimol/B3: 6.06123
Sterimol/B4: 7.7016	Sterimol/L: 13.7288

Surface and Volume Properties
Accessible surface: 651.233	Positive charged surface: 342.538	Negative charged surface: 308.695	Volume: 404.5
Hydrophobic surface: 550.346	Hydrophilic surface: 100.887

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:

MMs00311799
ASINEX-ZINC04160100