MMsINC Database Search


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MMsINC code: MMs03372428

Type: Neutral
Formula: C₁₃H₁₄N₂

SMILES:

Nc1ccccc1-c1ccccc1CN

InChI:

InChI=1/C13H14N2/c14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)15/h1-8H,9,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.797 kcal/mol

Physical Properties
Molecular Weight: 198.269 g/mol	logS: -3.19706	SlogP: 2.6609	Reactive groups: 0

Topological Properties
Globularity: 0.260307	Sterimol/B1: 3.59295	Sterimol/B2: 3.83906	Sterimol/B3: 3.86832
Sterimol/B4: 4.93717	Sterimol/L: 12.1383

Surface and Volume Properties
Accessible surface: 415.232	Positive charged surface: 273.247	Negative charged surface: 140.601	Volume: 208.5
Hydrophobic surface: 309.408	Hydrophilic surface: 105.824

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

MMs03372429
PUBCHEM-ZINC05757190