MMsINC Database Search


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MMsINC code: MMs00442565

Type: Neutral
Formula: C₁₂H₁₆N₂

SMILES:

n1(c2c(cc(N)cc2)c(C)c1C)CC

InChI:

InChI=1/C12H16N2/c1-4-14-9(3)8(2)11-7-10(13)5-6-12(11)14/h5-7H,4,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0066 kcal/mol

Physical Properties
Molecular Weight: 188.274 g/mol	logS: -2.09074	SlogP: 3.12664	Reactive groups: 0

Topological Properties
Globularity: 0.0618829	Sterimol/B1: 2.05975	Sterimol/B2: 2.29864	Sterimol/B3: 3.58392
Sterimol/B4: 7.1652	Sterimol/L: 11.3677

Surface and Volume Properties
Accessible surface: 406.905	Positive charged surface: 270.564	Negative charged surface: 131.408	Volume: 205.875
Hydrophobic surface: 316.792	Hydrophilic surface: 90.113

Pharmacophoric Properties
Hydrogen bond donors: 1	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.