MMsINC Database Search


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MMsINC code: MMs00823106

Type: Ionized
Formula: C₁₉H₂₂BrN₂O+

SMILES:

Brc1cc(ccc1)C(=O)Nc1ccc(cc1)C[NH+]1CCCCC1

InChI:

InChI=1/C19H21BrN2O/c20-17-6-4-5-16(13-17)19(23)21-18-9-7-15(8-10-18)14-22-11-2-1-3-12-22/h4-10,13H,1-3,11-12,14H2,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9118 kcal/mol

Physical Properties
Molecular Weight: 374.302 g/mol	logS: -5.04647	SlogP: 3.5366	Reactive groups: 0

Topological Properties
Globularity: 0.0564676	Sterimol/B1: 3.41819	Sterimol/B2: 3.63788	Sterimol/B3: 4.34267
Sterimol/B4: 6.16549	Sterimol/L: 18.6503

Surface and Volume Properties
Accessible surface: 616.518	Positive charged surface: 365.954	Negative charged surface: 250.564	Volume: 339.5
Hydrophobic surface: 558.713	Hydrophilic surface: 57.805

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

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Parent related molecule:

MMs00823105
CHEMBRIDGE-ZINC04991000