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MMsINC code: MMs02828432

Type: Neutral
Formula: C₁₆H₁₆N₂

SMILES:

n1(c2c(cc1-c1ccccc1)cc(cc2)CN)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0751 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -3.62889	SlogP: 3.9296	Reactive groups: 0

Topological Properties
Globularity: 0.0211508	Sterimol/B1: 2.17078	Sterimol/B2: 2.57609	Sterimol/B3: 2.90601
Sterimol/B4: 6.63958	Sterimol/L: 15.5387

Surface and Volume Properties
Accessible surface: 476.5	Positive charged surface: 302.367	Negative charged surface: 168.722	Volume: 250
Hydrophobic surface: 395.002	Hydrophilic surface: 81.498

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

MMs02828433
PUBCHEM-ZINC01859275