MMsINC Database Search


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MMsINC code: MMs00004155

Type: Neutral
Formula: C₁₆H₁₆N₂

SMILES:

n1cc(C)c(c2c1c1ncc(C)c(c1cc2)C)C

InChI:

InChI=1/C16H16N2/c1-9-7-17-15-13(11(9)3)5-6-14-12(4)10(2)8-18-16(14)15/h5-8H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.509 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -3.83074	SlogP: 4.01668	Reactive groups: 0

Topological Properties
Globularity: 0.0150034	Sterimol/B1: 2.51228	Sterimol/B2: 2.51561	Sterimol/B3: 3.5711
Sterimol/B4: 4.87265	Sterimol/L: 13.8834

Surface and Volume Properties
Accessible surface: 457.867	Positive charged surface: 298.987	Negative charged surface: 148.258	Volume: 245.625
Hydrophobic surface: 420.1	Hydrophilic surface: 37.767

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.