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MMsINC code: MMs00517054

Type: Ionized
Formula: C₂₀H₂₃BrN₃O₂+

SMILES:

Brc1ccc(cc1)C(=O)Nc1ccccc1C(=O)N1CC[NH+](CC1)CC

InChI:

InChI=1/C20H22BrN3O2/c1-2-23-11-13-24(14-12-23)20(26)17-5-3-4-6-18(17)22-19(25)15-7-9-16(21)10-8-15/h3-10H,2,11-14H2,1H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3687 kcal/mol

Physical Properties
Molecular Weight: 417.327 g/mol	logS: -4.83495	SlogP: 2.062	Reactive groups: 0

Topological Properties
Globularity: 0.0617966	Sterimol/B1: 2.28173	Sterimol/B2: 5.02964	Sterimol/B3: 5.78366
Sterimol/B4: 8.15061	Sterimol/L: 17.1216

Surface and Volume Properties
Accessible surface: 656.055	Positive charged surface: 389.485	Negative charged surface: 266.57	Volume: 372.375
Hydrophobic surface: 557.973	Hydrophilic surface: 98.082

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:

MMs00517053
CHEMBLOCK-ZINC01155995