MMsINC Database Search


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MMsINC code: MMs00088722

Type: Neutral
Formula: C₁₆H₁₆N₂

SMILES:

n1c2cc(ccc2n(CC)c1C)-c1ccccc1

InChI:

InChI=1/C16H16N2/c1-3-18-12(2)17-15-11-14(9-10-16(15)18)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4133 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -4.44447	SlogP: 4.29802	Reactive groups: 0

Topological Properties
Globularity: 0.0230296	Sterimol/B1: 2.0716	Sterimol/B2: 2.3359	Sterimol/B3: 3.57471
Sterimol/B4: 5.92775	Sterimol/L: 14.6971

Surface and Volume Properties
Accessible surface: 472.893	Positive charged surface: 268.688	Negative charged surface: 194.107	Volume: 248.75
Hydrophobic surface: 424.475	Hydrophilic surface: 48.418

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.