MMsINC Database Search


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MMsINC code: MMs01222071

Type: Neutral
Formula: C₁₆H₁₄N₂

SMILES:

n1c2c(cccc2)c(cc1-c1ccccc1N)C

InChI:

InChI=1/C16H14N2/c1-11-10-16(13-7-2-4-8-14(13)17)18-15-9-5-3-6-12(11)15/h2-10H,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8126 kcal/mol

Physical Properties
Molecular Weight: 234.302 g/mol	logS: -4.5634	SlogP: 3.79242	Reactive groups: 0

Topological Properties
Globularity: 0.0587966	Sterimol/B1: 2.07622	Sterimol/B2: 2.51773	Sterimol/B3: 3.59774
Sterimol/B4: 7.21094	Sterimol/L: 14.1778

Surface and Volume Properties
Accessible surface: 460.42	Positive charged surface: 265.544	Negative charged surface: 186.026	Volume: 241.25
Hydrophobic surface: 400.106	Hydrophilic surface: 60.314

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.