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MMsINC code: MMs00790486

Type: Neutral
Formula: C₁₇H₂₁BrN₂O₂

SMILES:

Brc1ccccc1NC(=O)C1CC(=O)N(C1)C1CCCCC1

InChI:

InChI=1/C17H21BrN2O2/c18-14-8-4-5-9-15(14)19-17(22)12-10-16(21)20(11-12)13-6-2-1-3-7-13/h4-5,8-9,12-13H,1-3,6-7,10-11H2,(H,19,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.175 kcal/mol

Physical Properties
Molecular Weight: 365.271 g/mol	logS: -4.00232	SlogP: 3.5688	Reactive groups: 0

Topological Properties
Globularity: 0.0540845	Sterimol/B1: 2.52776	Sterimol/B2: 3.45768	Sterimol/B3: 3.79814
Sterimol/B4: 7.04899	Sterimol/L: 16.2211

Surface and Volume Properties
Accessible surface: 559.76	Positive charged surface: 336.298	Negative charged surface: 223.462	Volume: 315.25
Hydrophobic surface: 513.314	Hydrophilic surface: 46.446

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.