MMsINC Database Search


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MMsINC code: MMs00446323

Type: Neutral
Formula: C₁₆H₁₆N₂

SMILES:

N=1c2c(CCC=1NCc1ccccc1)cccc2

InChI:

InChI=1/C16H16N2/c1-2-6-13(7-3-1)12-17-16-11-10-14-8-4-5-9-15(14)18-16/h1-9H,10-12H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0769 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -3.51543	SlogP: 3.71897	Reactive groups: 0

Topological Properties
Globularity: 0.0600269	Sterimol/B1: 3.51102	Sterimol/B2: 3.59072	Sterimol/B3: 4.14878
Sterimol/B4: 4.28654	Sterimol/L: 16.1882

Surface and Volume Properties
Accessible surface: 496.147	Positive charged surface: 309.905	Negative charged surface: 186.242	Volume: 249.625
Hydrophobic surface: 467.696	Hydrophilic surface: 28.451

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.