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MMsINC code: MMs00614295

Type: Tautomer
Formula: C₁₆H₁₆N₂

SMILES:

[nH]1c2c(nc1C(CC)c1ccccc1)cccc2

InChI:

InChI=1/C16H16N2/c1-2-13(12-8-4-3-5-9-12)16-17-14-10-6-7-11-15(14)18-16/h3-11,13H,2H2,1H3,(H,17,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0521 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -4.15632	SlogP: 4.1048	Reactive groups: 0

Topological Properties
Globularity: 0.189067	Sterimol/B1: 2.33518	Sterimol/B2: 3.91418	Sterimol/B3: 3.92195
Sterimol/B4: 7.70522	Sterimol/L: 12.9105

Surface and Volume Properties
Accessible surface: 480.288	Positive charged surface: 278.846	Negative charged surface: 201.442	Volume: 250.125
Hydrophobic surface: 426.719	Hydrophilic surface: 53.569

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs00614294
CHEMBRIDGE-ZINC00435804