MMsINC Database Search


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MMsINC code: MMs00111130

Type: Neutral
Formula: C₁₄H₁₆N₂

SMILES:

n1cc(ccc1)CNc1cc(ccc1C)C

InChI:

InChI=1/C14H16N2/c1-11-5-6-12(2)14(8-11)16-10-13-4-3-7-15-9-13/h3-9,16H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.747 kcal/mol

Physical Properties
Molecular Weight: 212.296 g/mol	logS: -2.32549	SlogP: 3.57694	Reactive groups: 0

Topological Properties
Globularity: 0.0702715	Sterimol/B1: 2.2432	Sterimol/B2: 3.43287	Sterimol/B3: 3.80441
Sterimol/B4: 7.27229	Sterimol/L: 14.155

Surface and Volume Properties
Accessible surface: 467.668	Positive charged surface: 313.356	Negative charged surface: 154.312	Volume: 229.125
Hydrophobic surface: 441.716	Hydrophilic surface: 25.952

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.