MMsINC Database Search


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MMsINC code: MMs00008528

Type: Tautomer
Formula: C₂₁H₁₆N₂

SMILES:

[nH]1c(c(nc1-c1ccccc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H16N2/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-21(22-19)18-14-8-3-9-15-18/h1-15H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9811 kcal/mol

Physical Properties
Molecular Weight: 296.373 g/mol	logS: -7.46512	SlogP: 5.4107	Reactive groups: 0

Topological Properties
Globularity: 0.0371446	Sterimol/B1: 2.77804	Sterimol/B2: 2.85359	Sterimol/B3: 3.3111
Sterimol/B4: 9.29664	Sterimol/L: 14.7407

Surface and Volume Properties
Accessible surface: 557.048	Positive charged surface: 308.222	Negative charged surface: 248.825	Volume: 303.625
Hydrophobic surface: 536.871	Hydrophilic surface: 20.177

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

search links for this molecule:

Parent related molecule:

MMs00008527
ACROSORGANICS-ZINC01081288