MMsINC Database Search


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MMsINC code: MMs01287755

Type: Tautomer
Formula: C₂₃H₁₆N₂

SMILES:

n12c(nc3c1cccc3)C=C(C=C2c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H16N2/c1-3-9-17(10-4-1)19-15-22(18-11-5-2-6-12-18)25-21-14-8-7-13-20(21)24-23(25)16-19/h1-16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8715 kcal/mol

Physical Properties
Molecular Weight: 320.395 g/mol	logS: -6.27539	SlogP: 5.29699	Reactive groups: 0

Topological Properties
Globularity: 0.0758166	Sterimol/B1: 3.39423	Sterimol/B2: 3.65178	Sterimol/B3: 5.94059
Sterimol/B4: 6.20364	Sterimol/L: 15.641

Surface and Volume Properties
Accessible surface: 575.18	Positive charged surface: 308.312	Negative charged surface: 266.868	Volume: 325.625
Hydrophobic surface: 548.391	Hydrophilic surface: 26.789

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01287754
ENAMINE-ZINC02816199