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MMsINC code: MMs02524365

Type: Neutral
Formula: C₁₇H₁₉BrN₂O₂

SMILES:

Brc1oc(cc1)C(=O)Nc1ccc(cc1)CN1CCCCC1

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9941 kcal/mol

Physical Properties
Molecular Weight: 363.255 g/mol	logS: -5.13369	SlogP: 4.5467	Reactive groups: 0

Topological Properties
Globularity: 0.0499936	Sterimol/B1: 2.35869	Sterimol/B2: 3.45852	Sterimol/B3: 3.87001
Sterimol/B4: 6.43749	Sterimol/L: 18.2109

Surface and Volume Properties
Accessible surface: 595.534	Positive charged surface: 343.966	Negative charged surface: 251.569	Volume: 314.375
Hydrophobic surface: 536.936	Hydrophilic surface: 58.598

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02524366
NIH-ZINC02840725