MMsINC Database Search


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MMsINC code: MMs00997819

Type: Tautomer
Formula: C₁₄H₁₆N₂

SMILES:

n12CCCCCc1ncc2-c1ccccc1

InChI:

InChI=1/C14H16N2/c1-3-7-12(8-4-1)13-11-15-14-9-5-2-6-10-16(13)14/h1,3-4,7-8,11H,2,5-6,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1407 kcal/mol

Physical Properties
Molecular Weight: 212.296 g/mol	logS: -2.89929	SlogP: 3.54287	Reactive groups: 0

Topological Properties
Globularity: 0.056548	Sterimol/B1: 3.07111	Sterimol/B2: 3.21349	Sterimol/B3: 3.25335
Sterimol/B4: 5.52849	Sterimol/L: 12.8222

Surface and Volume Properties
Accessible surface: 423.991	Positive charged surface: 290.018	Negative charged surface: 133.974	Volume: 222.625
Hydrophobic surface: 400.146	Hydrophilic surface: 23.845

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00997818
CHEMDIV-ZINC06015689