MMsINC Database Search


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MMsINC code: MMs03512419

Type: Neutral
Formula: C₂₀H₁₆N₂

SMILES:

n1ccc2c(cccc2)c1CCc1nccc2c1cccc2

InChI:

InChI=1/C20H16N2/c1-3-7-17-15(5-1)11-13-21-19(17)9-10-20-18-8-4-2-6-16(18)12-14-22-20/h1-8,11-14H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6961 kcal/mol

Physical Properties
Molecular Weight: 284.362 g/mol	logS: -4.7946	SlogP: 4.56814	Reactive groups: 0

Topological Properties
Globularity: 0.0208278	Sterimol/B1: 2.47654	Sterimol/B2: 2.71735	Sterimol/B3: 2.7222
Sterimol/B4: 7.2181	Sterimol/L: 14.4176

Surface and Volume Properties
Accessible surface: 518.628	Positive charged surface: 305.021	Negative charged surface: 193.454	Volume: 290
Hydrophobic surface: 500.703	Hydrophilic surface: 17.925

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.