MMsINC Database Search


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MMsINC code: MMs00329659

Type: Neutral
Formula: C₁₆H₁₆N₂

SMILES:

n1c2c(n(c1)CCCc1ccccc1)cccc2

InChI:

InChI=1/C16H16N2/c1-2-7-14(8-3-1)9-6-12-18-13-17-15-10-4-5-11-16(15)18/h1-5,7-8,10-11,13H,6,9,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6462 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -3.72973	SlogP: 3.93547	Reactive groups: 0

Topological Properties
Globularity: 0.0871136	Sterimol/B1: 2.24333	Sterimol/B2: 3.43301	Sterimol/B3: 4.59297
Sterimol/B4: 5.71406	Sterimol/L: 14.451

Surface and Volume Properties
Accessible surface: 491.217	Positive charged surface: 299.383	Negative charged surface: 191.834	Volume: 251.125
Hydrophobic surface: 462.688	Hydrophilic surface: 28.529

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.