MMsINC Database Search


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MMsINC code: MMs00000713

Type: Neutral
Formula: C₁₃H₁₄N₂

SMILES:

n1ccccc1CCc1ccccc1N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2039 kcal/mol

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

Topological Properties
Globularity: 0.0433888	Sterimol/B1: 2.47885	Sterimol/B2: 2.63182	Sterimol/B3: 3.15415
Sterimol/B4: 5.64394	Sterimol/L: 14.1946

Surface and Volume Properties
Accessible surface: 429.73	Positive charged surface: 274.782	Negative charged surface: 154.947	Volume: 211.625
Hydrophobic surface: 379.702	Hydrophilic surface: 50.028

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.