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MMsINC code: MMs00853674

Type: Neutral
Formula: C₁₇H₁₆BrN₂+

SMILES:

Brc1cc(ccc1)-c1[nH+]c2c(n1CC(C)=C)cccc2

InChI:

InChI=1/C17H15BrN2/c1-12(2)11-20-16-9-4-3-8-15(16)19-17(20)13-6-5-7-14(18)10-13/h3-10H,1,11H2,2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8326 kcal/mol

Physical Properties
Molecular Weight: 328.233 g/mol	logS: -5.96343	SlogP: 4.7274	Reactive groups: 0

Topological Properties
Globularity: 0.176749	Sterimol/B1: 2.18433	Sterimol/B2: 3.30882	Sterimol/B3: 6.4923
Sterimol/B4: 7.36982	Sterimol/L: 13.8253

Surface and Volume Properties
Accessible surface: 523.024	Positive charged surface: 267.464	Negative charged surface: 255.56	Volume: 294
Hydrophobic surface: 449.248	Hydrophilic surface: 73.776

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00853675
CHEMDIV-ZINC00452254