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MMsINC code: MMs00552916

Type: Neutral
Formula: C₂₂H₂₀BrNO

SMILES:

Brc1ccc(cc1)COc1ccc(cc1)\C=N\C(C)c1ccccc1

InChI:

InChI=1/C22H20BrNO/c1-17(20-5-3-2-4-6-20)24-15-18-9-13-22(14-10-18)25-16-19-7-11-21(23)12-8-19/h2-15,17H,16H2,1H3/b24-15+/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2369 kcal/mol

Physical Properties
Molecular Weight: 394.312 g/mol	logS: -6.48954	SlogP: 6.5701	Reactive groups: 0

Topological Properties
Globularity: 0.0477612	Sterimol/B1: 2.29095	Sterimol/B2: 2.42934	Sterimol/B3: 5.36562
Sterimol/B4: 6.7285	Sterimol/L: 21.3707

Surface and Volume Properties
Accessible surface: 681.876	Positive charged surface: 352.076	Negative charged surface: 329.799	Volume: 364.25
Hydrophobic surface: 639.9	Hydrophilic surface: 41.976

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.