MMsINC Database Search


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MMsINC code: MMs02814420

Type: Neutral
Formula: C₂₀H₁₆N₂

SMILES:

n1cc2c(cc1CCc1ncc3c(c1)cccc3)cccc2

InChI:

InChI=1/C20H16N2/c1-3-7-17-13-21-19(11-15(17)5-1)9-10-20-12-16-6-2-4-8-18(16)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)=75.6277 kcal/mol

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

Topological Properties
Globularity: 0.0435479	Sterimol/B1: 2.33349	Sterimol/B2: 2.49616	Sterimol/B3: 3.66662
Sterimol/B4: 5.17077	Sterimol/L: 18.5124

Surface and Volume Properties
Accessible surface: 553.128	Positive charged surface: 333.751	Negative charged surface: 198.331	Volume: 293.125
Hydrophobic surface: 540.302	Hydrophilic surface: 12.826

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.