MMsINC Database Search


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MMsINC code: MMs01983935

Type: Tautomer
Formula: C₂₀H₁₆N₂

SMILES:

n1c2n(cc1-c1ccc(cc1)-c1ccccc1)C=CC(=C2)C

InChI:

InChI=1/C20H16N2/c1-15-11-12-22-14-19(21-20(22)13-15)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8559 kcal/mol

Physical Properties
Molecular Weight: 284.362 g/mol	logS: -5.76768	SlogP: 5.1047	Reactive groups: 0

Topological Properties
Globularity: 0.00175779	Sterimol/B1: 2.37429	Sterimol/B2: 2.37582	Sterimol/B3: 2.74923
Sterimol/B4: 5.29764	Sterimol/L: 19.1568

Surface and Volume Properties
Accessible surface: 542.555	Positive charged surface: 272.813	Negative charged surface: 259.121	Volume: 296.75
Hydrophobic surface: 514.893	Hydrophilic surface: 27.662

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: 1

search links for this molecule:

Parent related molecule:

MMs01983934
IFLAB-ZINC01255038