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MMsINC code: MMs02899036

Type: Ionized
Formula: C₁₆H₂₂BrN₄+

SMILES:

Brc1cc2c(ncnc2NCCCC[NH+]2CCCC2)cc1

InChI:

InChI=1/C16H21BrN4/c17-13-5-6-15-14(11-13)16(20-12-19-15)18-7-1-2-8-21-9-3-4-10-21/h5-6,11-12H,1-4,7-10H2,(H,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7538 kcal/mol

Physical Properties
Molecular Weight: 350.284 g/mol	logS: -4.16195	SlogP: 2.2631	Reactive groups: 0

Topological Properties
Globularity: 0.0253692	Sterimol/B1: 3.09213	Sterimol/B2: 3.55023	Sterimol/B3: 4.88782
Sterimol/B4: 6.26118	Sterimol/L: 18.5184

Surface and Volume Properties
Accessible surface: 597.969	Positive charged surface: 406.817	Negative charged surface: 186.133	Volume: 315.875
Hydrophobic surface: 489.195	Hydrophilic surface: 108.774

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

search links for this molecule:

Parent related molecule:

MMs02899035
PUBCHEM-ZINC02548098