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MMsINC code: MMs01137772

Type: Neutral
Formula: C₁₉H₂₂BrN₃O₂

SMILES:

Brc1ccc(cc1)C(=O)Nc1cc(C(=O)NCCC)c(N(C)C)cc1

InChI:

InChI=1/C19H22BrN3O2/c1-4-11-21-19(25)16-12-15(9-10-17(16)23(2)3)22-18(24)13-5-7-14(20)8-6-13/h5-10,12H,4,11H2,1-3H3,(H,21,25)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.377 kcal/mol

Physical Properties
Molecular Weight: 404.308 g/mol	logS: -5.04778	SlogP: 3.9072	Reactive groups: 0

Topological Properties
Globularity: 0.0407118	Sterimol/B1: 2.55687	Sterimol/B2: 3.32553	Sterimol/B3: 3.81171
Sterimol/B4: 10.2449	Sterimol/L: 17.8066

Surface and Volume Properties
Accessible surface: 664.34	Positive charged surface: 406.083	Negative charged surface: 258.258	Volume: 357.25
Hydrophobic surface: 575.537	Hydrophilic surface: 88.803

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.