MMsINC Database Search


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MMsINC code: MMs03241649

Type: Neutral
Formula: C₁₆H₁₆N₂

SMILES:

n1(cc(c2c1cccc2)Cc1ccc(N)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8475 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -3.0926	SlogP: 3.71047	Reactive groups: 0

Topological Properties
Globularity: 0.134422	Sterimol/B1: 2.40372	Sterimol/B2: 2.6339	Sterimol/B3: 4.826
Sterimol/B4: 7.66719	Sterimol/L: 12.8024

Surface and Volume Properties
Accessible surface: 478.039	Positive charged surface: 312.161	Negative charged surface: 161.128	Volume: 249.875
Hydrophobic surface: 403.131	Hydrophilic surface: 74.908

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.