MMsINC Database Search


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MMsINC code: MMs00083478

Type: Tautomer
Formula: C₁₆H₁₆N₂

SMILES:

n1c2c(n(C(C)c3ccccc3)c1C)cccc2

InChI:

InChI=1/C16H16N2/c1-12(14-8-4-3-5-9-14)18-13(2)17-15-10-6-7-11-16(15)18/h3-12H,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4128 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -3.78599	SlogP: 4.04952	Reactive groups: 0

Topological Properties
Globularity: 0.199058	Sterimol/B1: 2.5094	Sterimol/B2: 3.36821	Sterimol/B3: 4.62523
Sterimol/B4: 6.44567	Sterimol/L: 13.3579

Surface and Volume Properties
Accessible surface: 451.302	Positive charged surface: 265.652	Negative charged surface: 185.649	Volume: 248.5
Hydrophobic surface: 409.907	Hydrophilic surface: 41.395

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs00083477
ASINEX-ZINC00167650