MMsINC Database Search


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MMsINC code: MMs02853158

Type: Neutral
Formula: C₁₂H₁₆N₂

SMILES:

[nH]1cc(c2c1cccc2)CCCCN

InChI:

InChI=1/C12H16N2/c13-8-4-3-5-10-9-14-12-7-2-1-6-11(10)12/h1-2,6-7,9,14H,3-5,8,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9397 kcal/mol

Physical Properties
Molecular Weight: 188.274 g/mol	logS: -1.80471	SlogP: 2.44927	Reactive groups: 0

Topological Properties
Globularity: 0.0611913	Sterimol/B1: 2.55281	Sterimol/B2: 3.06472	Sterimol/B3: 3.17389
Sterimol/B4: 6.68256	Sterimol/L: 13.7522

Surface and Volume Properties
Accessible surface: 432.377	Positive charged surface: 298.97	Negative charged surface: 128.688	Volume: 205.25
Hydrophobic surface: 318.481	Hydrophilic surface: 113.896

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02853159
PUBCHEM-ZINC02017364