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MMsINC code: MMs00724471

Type: Ionized
Formula: C₂₂H₂₃BrN₃O₂+

SMILES:

Brc1oc(cc1)C(=O)Nc1ccc(N2CC[NH+](CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C22H22BrN3O2/c23-21-11-10-20(28-21)22(27)24-18-6-8-19(9-7-18)26-14-12-25(13-15-26)16-17-4-2-1-3-5-17/h1-11H,12-16H2,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7356 kcal/mol

Physical Properties
Molecular Weight: 441.349 g/mol	logS: -6.22574	SlogP: 3.4659	Reactive groups: 0

Topological Properties
Globularity: 0.0251403	Sterimol/B1: 2.44502	Sterimol/B2: 4.36461	Sterimol/B3: 4.52538
Sterimol/B4: 5.3904	Sterimol/L: 22.1723

Surface and Volume Properties
Accessible surface: 704.809	Positive charged surface: 402.062	Negative charged surface: 302.747	Volume: 397.125
Hydrophobic surface: 626.004	Hydrophilic surface: 78.805

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00724470
CHEMBRIDGE-ZINC02841131