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MMsINC code: MMs00369248

Type: Ionized
Formula: C₂₀H₂₂BrN₂O₃+

SMILES:

Brc1cc(C(=O)c2ccccc2)c(NC(=O)CC[NH+]2CCOCC2)cc1

InChI:

InChI=1/C20H21BrN2O3/c21-16-6-7-18(17(14-16)20(25)15-4-2-1-3-5-15)22-19(24)8-9-23-10-12-26-13-11-23/h1-7,14H,8-13H2,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2185 kcal/mol

Physical Properties
Molecular Weight: 418.311 g/mol	logS: -4.79707	SlogP: 1.9238	Reactive groups: 0

Topological Properties
Globularity: 0.050967	Sterimol/B1: 2.61083	Sterimol/B2: 3.21631	Sterimol/B3: 4.2114
Sterimol/B4: 9.2046	Sterimol/L: 17.5967

Surface and Volume Properties
Accessible surface: 660.623	Positive charged surface: 397.588	Negative charged surface: 263.035	Volume: 364.375
Hydrophobic surface: 567.358	Hydrophilic surface: 93.265

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00369247
ASINEX-ZINC04748869