MMsINC Database Search


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MMsINC code: MMs02859172

Type: Neutral
Formula: C₁₆H₁₄N₂

SMILES:

N#CC(C(CC)c1c2c(ccc1)cccc2)C#N

InChI:

InChI=1/C16H14N2/c1-2-14(13(10-17)11-18)16-9-5-7-12-6-3-4-8-15(12)16/h3-9,13-14H,2H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2849 kcal/mol

Physical Properties
Molecular Weight: 234.302 g/mol	logS: -4.83945	SlogP: 3.99677	Reactive groups: 0

Topological Properties
Globularity: 0.31868	Sterimol/B1: 2.33323	Sterimol/B2: 4.45148	Sterimol/B3: 5.43644
Sterimol/B4: 7.76873	Sterimol/L: 12.3597

Surface and Volume Properties
Accessible surface: 448.21	Positive charged surface: 234.765	Negative charged surface: 210.106	Volume: 246
Hydrophobic surface: 300.413	Hydrophilic surface: 147.797

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.