MMsINC Database Search


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MMsINC code: MMs00103447

Type: Neutral
Formula: C₁₃H₁₄N₂

SMILES:

n1ccccc1CCc1cc(N)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3482 kcal/mol

Physical Properties
Molecular Weight: 198.269 g/mol	logS: -1.86494	SlogP: 2.44894	Reactive groups: 0

Topological Properties
Globularity: 0.0397941	Sterimol/B1: 2.37387	Sterimol/B2: 3.3766	Sterimol/B3: 3.45001
Sterimol/B4: 4.62537	Sterimol/L: 14.1185

Surface and Volume Properties
Accessible surface: 438.319	Positive charged surface: 288.905	Negative charged surface: 149.414	Volume: 210.625
Hydrophobic surface: 370.104	Hydrophilic surface: 68.215

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.