MMsINC Database Search


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MMsINC code: MMs03367733

Type: Neutral
Formula: C₁₆H₁₄N₂

SMILES:

n1c2c(cc(-c3ccc(cc3)C)c1N)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2574 kcal/mol

Physical Properties
Molecular Weight: 234.302 g/mol	logS: -4.90586	SlogP: 3.79242	Reactive groups: 0

Topological Properties
Globularity: 0.0321952	Sterimol/B1: 2.79845	Sterimol/B2: 2.92989	Sterimol/B3: 3.58329
Sterimol/B4: 5.30311	Sterimol/L: 15.1828

Surface and Volume Properties
Accessible surface: 467.204	Positive charged surface: 270.658	Negative charged surface: 186.9	Volume: 242
Hydrophobic surface: 390.333	Hydrophilic surface: 76.871

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.