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MMsINC code: MMs00677646

Type: Ionized
Formula: C₂₁H₂₄BrN₂O₂+

SMILES:

Brc1cc(C(=O)c2ccccc2)c(NC(=O)CC[NH+]2CCCCC2)cc1

InChI:

InChI=1/C21H23BrN2O2/c22-17-9-10-19(18(15-17)21(26)16-7-3-1-4-8-16)23-20(25)11-14-24-12-5-2-6-13-24/h1,3-4,7-10,15H,2,5-6,11-14H2,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.227 kcal/mol

Physical Properties
Molecular Weight: 416.339 g/mol	logS: -5.25974	SlogP: 3.0775	Reactive groups: 0

Topological Properties
Globularity: 0.0457244	Sterimol/B1: 2.60778	Sterimol/B2: 3.1968	Sterimol/B3: 4.01248
Sterimol/B4: 9.35572	Sterimol/L: 17.4834

Surface and Volume Properties
Accessible surface: 678.275	Positive charged surface: 404.122	Negative charged surface: 274.152	Volume: 375.25
Hydrophobic surface: 600.25	Hydrophilic surface: 78.025

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:

MMs00677645
CHEMBRIDGE-ZINC01165477