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MMsINC code: MMs02524366

Type: Ionized
Formula: C₁₇H₂₀BrN₂O₂+

SMILES:

Brc1oc(cc1)C(=O)Nc1ccc(cc1)C[NH+]1CCCCC1

InChI:

InChI=1/C17H19BrN2O2/c18-16-9-8-15(22-16)17(21)19-14-6-4-13(5-7-14)12-20-10-2-1-3-11-20/h4-9H,1-3,10-12H2,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9307 kcal/mol

Physical Properties
Molecular Weight: 364.263 g/mol	logS: -5.1093	SlogP: 3.1296	Reactive groups: 0

Topological Properties
Globularity: 0.067214	Sterimol/B1: 2.64976	Sterimol/B2: 2.8849	Sterimol/B3: 4.79552
Sterimol/B4: 6.03956	Sterimol/L: 18.1499

Surface and Volume Properties
Accessible surface: 595.459	Positive charged surface: 352.656	Negative charged surface: 242.804	Volume: 319.5
Hydrophobic surface: 526.281	Hydrophilic surface: 69.178

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:

MMs02524365
NIH-ZINC02840725