MMsINC Database Search


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MMsINC code: MMs03367821

Type: Ionized
Formula: C₁₉H₂₂BrN₄+

SMILES:

Brc1cc(Nc2nc(nc3c2cccc3)CC[NH+](C)C)ccc1C

InChI:

InChI=1/C19H21BrN4/c1-13-8-9-14(12-16(13)20)21-19-15-6-4-5-7-17(15)22-18(23-19)10-11-24(2)3/h4-9,12H,10-11H2,1-3H3,(H,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0261 kcal/mol

Physical Properties
Molecular Weight: 386.317 g/mol	logS: -5.05721	SlogP: 3.13129	Reactive groups: 0

Topological Properties
Globularity: 0.0991047	Sterimol/B1: 4.08523	Sterimol/B2: 4.10187	Sterimol/B3: 5.26945
Sterimol/B4: 9.1227	Sterimol/L: 13.9136

Surface and Volume Properties
Accessible surface: 624.136	Positive charged surface: 395.235	Negative charged surface: 223.785	Volume: 353.375
Hydrophobic surface: 528.748	Hydrophilic surface: 95.388

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

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Parent related molecule:

MMs03367820
PUBCHEM-ZINC05739857