MMsINC Database Search


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MMsINC code: MMs00290350

Type: Tautomer
Formula: C₂₈H₂₀N₄

SMILES:

n1c2c(n(c1-c1ccccc1)-c1n(nc(c1)-c1ccccc1)-c1ccccc1)cccc2

InChI:

InChI=1/C28H20N4/c1-4-12-21(13-5-1)25-20-27(32(30-25)23-16-8-3-9-17-23)31-26-19-11-10-18-24(26)29-28(31)22-14-6-2-7-15-22/h1-20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.409 kcal/mol

Physical Properties
Molecular Weight: 412.496 g/mol	logS: -9.06846	SlogP: 6.5452	Reactive groups: 0

Topological Properties
Globularity: 0.191654	Sterimol/B1: 3.33193	Sterimol/B2: 4.46704	Sterimol/B3: 5.29648
Sterimol/B4: 9.19647	Sterimol/L: 15.9818

Surface and Volume Properties
Accessible surface: 671.896	Positive charged surface: 363.574	Negative charged surface: 308.322	Volume: 410.875
Hydrophobic surface: 641.653	Hydrophilic surface: 30.243

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00290349
ASINEX-ZINC03832727