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MMsINC code: MMs02147643

Type: Neutral
Formula: C₂₀H₂₂Br₂N₂O

SMILES:

Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CN1CCCCC1

InChI:

InChI=1/C20H22Br2N2O/c21-14-4-6-19-17(10-14)18-11-15(22)5-7-20(18)24(19)13-16(25)12-23-8-2-1-3-9-23/h4-7,10-11,16,25H,1-3,8-9,12-13H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2378 kcal/mol

Physical Properties
Molecular Weight: 466.217 g/mol	logS: -6.04575	SlogP: 5.4327	Reactive groups: 0

Topological Properties
Globularity: 0.0814777	Sterimol/B1: 2.74375	Sterimol/B2: 3.56662	Sterimol/B3: 3.88637
Sterimol/B4: 10.1938	Sterimol/L: 15.8173

Surface and Volume Properties
Accessible surface: 651.36	Positive charged surface: 321.978	Negative charged surface: 317.658	Volume: 377.875
Hydrophobic surface: 624.29	Hydrophilic surface: 27.07

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02147644
MAYBRIDGE-ZINC00820890