MMsINC Database Search


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MMsINC code: MMs00098839

Type: Tautomer
Formula: C₁₆H₁₆N₂

SMILES:

n1c2c(n(CC)c1Cc1ccccc1)cccc2

InChI:

InChI=1/C16H16N2/c1-2-18-15-11-7-6-10-14(15)17-16(18)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.518 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -3.66055	SlogP: 3.91337	Reactive groups: 0

Topological Properties
Globularity: 0.142133	Sterimol/B1: 2.48935	Sterimol/B2: 3.31425	Sterimol/B3: 4.14943
Sterimol/B4: 7.7771	Sterimol/L: 13.1294

Surface and Volume Properties
Accessible surface: 471.891	Positive charged surface: 282.38	Negative charged surface: 189.51	Volume: 251.125
Hydrophobic surface: 429.864	Hydrophilic surface: 42.027

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:

MMs00098838
ASINEX-ZINC00247576