MMsINC Database Search


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MMsINC code: MMs00180956

Type: Neutral
Formula: C₂₁H₁₈Br₂N₂O

SMILES:

Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CNc1ccccc1

InChI:

InChI=1/C21H18Br2N2O/c22-14-6-8-20-18(10-14)19-11-15(23)7-9-21(19)25(20)13-17(26)12-24-16-4-2-1-3-5-16/h1-11,17,24,26H,12-13H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5124 kcal/mol

Physical Properties
Molecular Weight: 474.196 g/mol	logS: -6.98451	SlogP: 6.0589	Reactive groups: 0

Topological Properties
Globularity: 0.0592131	Sterimol/B1: 3.56503	Sterimol/B2: 4.01185	Sterimol/B3: 6.3204
Sterimol/B4: 6.67036	Sterimol/L: 17.739

Surface and Volume Properties
Accessible surface: 667.082	Positive charged surface: 270.245	Negative charged surface: 384.102	Volume: 377.375
Hydrophobic surface: 624.269	Hydrophilic surface: 42.813

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.