MMsINC Database Search


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MMsINC code: MMs02228460

Type: Neutral
Formula: C₁₆H₁₆N₂

SMILES:

n1n(c(c2c1cccc2)C(C)C)-c1ccccc1

InChI:

InChI=1/C16H16N2/c1-12(2)16-14-10-6-7-11-15(14)17-18(16)13-8-4-3-5-9-13/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3472 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -4.1024	SlogP: 4.1489	Reactive groups: 0

Topological Properties
Globularity: 0.101247	Sterimol/B1: 2.32529	Sterimol/B2: 2.82671	Sterimol/B3: 4.88885
Sterimol/B4: 7.1814	Sterimol/L: 13.6955

Surface and Volume Properties
Accessible surface: 464.763	Positive charged surface: 258.256	Negative charged surface: 203.153	Volume: 249.875
Hydrophobic surface: 401.995	Hydrophilic surface: 62.768

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.