MMsINC Database Search


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MMsINC code: MMs01765443

Type: Neutral
Formula: C₁₂H₁₄N₂

SMILES:

n1ccccc1Cn1c(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6539 kcal/mol

Physical Properties
Molecular Weight: 186.258 g/mol	logS: -1.01157	SlogP: 2.81464	Reactive groups: 0

Topological Properties
Globularity: 0.185701	Sterimol/B1: 2.01497	Sterimol/B2: 2.98095	Sterimol/B3: 3.714
Sterimol/B4: 7.00198	Sterimol/L: 10.9973

Surface and Volume Properties
Accessible surface: 405.207	Positive charged surface: 264.603	Negative charged surface: 140.604	Volume: 202.125
Hydrophobic surface: 385.807	Hydrophilic surface: 19.4

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.