MMsINC Database Search


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MMsINC code: MMs02749540

Type: Neutral
Formula: C₁₆H₁₆N₂

SMILES:

n1(c2c(cccc2)c(Cc2ccccc2)c1N)C

InChI:

InChI=1/C16H16N2/c1-18-15-10-6-5-9-13(15)14(16(18)17)11-12-7-3-2-4-8-12/h2-10H,11,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1619 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -3.40386	SlogP: 3.71047	Reactive groups: 0

Topological Properties
Globularity: 0.134959	Sterimol/B1: 2.51318	Sterimol/B2: 2.72912	Sterimol/B3: 4.46286
Sterimol/B4: 7.7153	Sterimol/L: 12.1138

Surface and Volume Properties
Accessible surface: 462.351	Positive charged surface: 286.115	Negative charged surface: 171.766	Volume: 250.875
Hydrophobic surface: 425.368	Hydrophilic surface: 36.983

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.