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MMsINC code: MMs02034868

Type: Neutral
Formula: C₂₁H₁₉BrN₃+

SMILES:

Brc1cc(ccc1)C(Nc1[nH+]cccc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C21H18BrN3/c1-14-20(17-9-2-3-10-18(17)24-14)21(15-7-6-8-16(22)13-15)25-19-11-4-5-12-23-19/h2-13,21,24H,1H3,(H,23,25)/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7727 kcal/mol

Physical Properties
Molecular Weight: 393.308 g/mol	logS: -5.43955	SlogP: 5.34992	Reactive groups: 0

Topological Properties
Globularity: 0.367948	Sterimol/B1: 2.21044	Sterimol/B2: 5.23907	Sterimol/B3: 7.24082
Sterimol/B4: 8.23768	Sterimol/L: 14.6687

Surface and Volume Properties
Accessible surface: 619.832	Positive charged surface: 328.133	Negative charged surface: 288.345	Volume: 355.875
Hydrophobic surface: 535.934	Hydrophilic surface: 83.898

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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

MMs02034869
IFLAB-ZINC04276281