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MMsINC code: MMs00686062

Type: Ionized
Formula: C₂₃H₂₄BrN₂O₃+

SMILES:

Brc1cc(C[NH+](Cc2cccnc2)CCc2cc3OCOc3cc2)c(OC)cc1

InChI:

InChI=1/C23H23BrN2O3/c1-27-21-7-5-20(24)12-19(21)15-26(14-18-3-2-9-25-13-18)10-8-17-4-6-22-23(11-17)29-16-28-22/h2-7,9,11-13H,8,10,14-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2184 kcal/mol

Physical Properties
Molecular Weight: 456.36 g/mol	logS: -4.66694	SlogP: 3.94197	Reactive groups: 0

Topological Properties
Globularity: 0.0668931	Sterimol/B1: 2.13817	Sterimol/B2: 2.47184	Sterimol/B3: 5.16138
Sterimol/B4: 10.9864	Sterimol/L: 18.6291

Surface and Volume Properties
Accessible surface: 687.639	Positive charged surface: 429.856	Negative charged surface: 257.783	Volume: 407.875
Hydrophobic surface: 604.174	Hydrophilic surface: 83.465

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00686061
CHEMBRIDGE-ZINC01198783