MMsINC Database Search


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MMsINC code: MMs01292146

Type: Neutral
Formula: C₁₂H₁₄N₂

SMILES:

n1n(Cc2ccccc2)c(cc1C)C

InChI:

InChI=1/C12H14N2/c1-10-8-11(2)14(13-10)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4688 kcal/mol

Physical Properties
Molecular Weight: 186.258 g/mol	logS: -2.10961	SlogP: 2.81464	Reactive groups: 0

Topological Properties
Globularity: 0.139382	Sterimol/B1: 2.48162	Sterimol/B2: 2.56486	Sterimol/B3: 4.42082
Sterimol/B4: 6.36902	Sterimol/L: 12.1086

Surface and Volume Properties
Accessible surface: 414.879	Positive charged surface: 256.406	Negative charged surface: 158.473	Volume: 202.375
Hydrophobic surface: 386.589	Hydrophilic surface: 28.29

Pharmacophoric Properties
Hydrogen bond donors: 0	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.