MMsINC Database Search


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MMsINC code: MMs00594819

Type: Neutral
Formula: C₁₆H₁₆N₂

SMILES:

N=1c2c(CCCC=1Nc1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6297 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -3.77316	SlogP: 4.16497	Reactive groups: 0

Topological Properties
Globularity: 0.0537964	Sterimol/B1: 2.85434	Sterimol/B2: 2.96818	Sterimol/B3: 4.25588
Sterimol/B4: 6.10518	Sterimol/L: 13.0321

Surface and Volume Properties
Accessible surface: 462.062	Positive charged surface: 288.124	Negative charged surface: 173.938	Volume: 246
Hydrophobic surface: 436.349	Hydrophilic surface: 25.713

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.