MMsINC Database Search


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MMsINC code: MMs02218683

Type: Tautomer
Formula: C₂₁H₁₆N₂

SMILES:

NC(=N)c1ccc(cc1)C=C1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C21H16N2/c22-21(23)15-11-9-14(10-12-15)13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-13H,(H3,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.054 kcal/mol

Physical Properties
Molecular Weight: 296.373 g/mol	logS: -6.95686	SlogP: 4.35726	Reactive groups: 0

Topological Properties
Globularity: 0.0456103	Sterimol/B1: 2.79642	Sterimol/B2: 3.38143	Sterimol/B3: 3.76985
Sterimol/B4: 6.81205	Sterimol/L: 16.0063

Surface and Volume Properties
Accessible surface: 537.769	Positive charged surface: 291.078	Negative charged surface: 235.704	Volume: 302.25
Hydrophobic surface: 422.277	Hydrophilic surface: 115.492

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02218682
NCID-ZINC01482136