MMsINC Database Search


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MMsINC code: MMs02219909

Type: Neutral
Formula: C₁₃H₁₄N₂

SMILES:

Nc1cc(cc(N)c1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1566 kcal/mol

Physical Properties
Molecular Weight: 198.269 g/mol	logS: -2.94302	SlogP: 2.44177	Reactive groups: 0

Topological Properties
Globularity: 0.131643	Sterimol/B1: 2.1824	Sterimol/B2: 4.55716	Sterimol/B3: 4.55865
Sterimol/B4: 4.85854	Sterimol/L: 11.6864

Surface and Volume Properties
Accessible surface: 425.851	Positive charged surface: 276.586	Negative charged surface: 149.264	Volume: 209.75
Hydrophobic surface: 303.083	Hydrophilic surface: 122.768

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