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MMsINC code: MMs03808620

Type: Neutral
Formula: C₁₂H₁₆N₂

SMILES:

N(CCC=N)C1CCc2c1cccc2

InChI:

InChI=1/C12H16N2/c13-8-3-9-14-12-7-6-10-4-1-2-5-11(10)12/h1-2,4-5,8,12-14H,3,6-7,9H2/b13-8+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1419 kcal/mol

Physical Properties
Molecular Weight: 188.274 g/mol	logS: -1.62625	SlogP: 2.39864	Reactive groups: 0

Topological Properties
Globularity: 0.0843163	Sterimol/B1: 2.86931	Sterimol/B2: 3.01633	Sterimol/B3: 3.61415
Sterimol/B4: 6.48113	Sterimol/L: 13.0867

Surface and Volume Properties
Accessible surface: 428.787	Positive charged surface: 294.194	Negative charged surface: 134.593	Volume: 205.375
Hydrophobic surface: 337.916	Hydrophilic surface: 90.871

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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Ions/Tautomers related molecules

MMs03808622
PUBCHEM-ZINC06583195