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MMsINC code: MMs00523819

Type: Neutral
Formula: C₂₀H₁₆BrN₂+

SMILES:

Brc1cc(ccc1)-c1[nH+]c2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C20H15BrN2/c21-17-10-6-9-16(13-17)20-22-18-11-4-5-12-19(18)23(20)14-15-7-2-1-3-8-15/h1-13H,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3015 kcal/mol

Physical Properties
Molecular Weight: 364.266 g/mol	logS: -7.21815	SlogP: 5.1996	Reactive groups: 0

Topological Properties
Globularity: 0.183096	Sterimol/B1: 2.17032	Sterimol/B2: 4.04174	Sterimol/B3: 4.49537
Sterimol/B4: 8.14422	Sterimol/L: 13.7662

Surface and Volume Properties
Accessible surface: 548.766	Positive charged surface: 292.868	Negative charged surface: 255.898	Volume: 324.625
Hydrophobic surface: 505.272	Hydrophilic surface: 43.494

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00523820
CHEMBLOCK-ZINC01431198