MMsINC Database Search


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MMsINC code: MMs02340430

Type: Neutral
Formula: C₁₃H₁₄N₂

SMILES:

N#CCCC(CCC#N)c1ccccc1

InChI:

InChI=1/C13H14N2/c14-10-4-8-13(9-5-11-15)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0972 kcal/mol

Physical Properties
Molecular Weight: 198.269 g/mol	logS: -2.53004	SlogP: 3.37777	Reactive groups: 0

Topological Properties
Globularity: 0.223858	Sterimol/B1: 3.5519	Sterimol/B2: 3.95744	Sterimol/B3: 4.01234
Sterimol/B4: 7.46094	Sterimol/L: 12.3848

Surface and Volume Properties
Accessible surface: 439.929	Positive charged surface: 261.371	Negative charged surface: 178.559	Volume: 215.625
Hydrophobic surface: 278.511	Hydrophilic surface: 161.418

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.