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MMsINC code: MMs02936443

Type: Neutral
Formula: C₂₁H₁₈BrF₂NO₂

SMILES:

Brc1cc(cc(OC)c1OCc1ccc(F)cc1)CNc1ccc(F)cc1

InChI:

InChI=1/C21H18BrF2NO2/c1-26-20-11-15(12-25-18-8-6-17(24)7-9-18)10-19(22)21(20)27-13-14-2-4-16(23)5-3-14/h2-11,25H,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7314 kcal/mol

Physical Properties
Molecular Weight: 434.28 g/mol	logS: -6.49825	SlogP: 6.4598	Reactive groups: 0

Topological Properties
Globularity: 0.0382383	Sterimol/B1: 2.34158	Sterimol/B2: 3.3005	Sterimol/B3: 4.00388
Sterimol/B4: 8.59624	Sterimol/L: 20.9796

Surface and Volume Properties
Accessible surface: 661.517	Positive charged surface: 351.036	Negative charged surface: 310.481	Volume: 363.625
Hydrophobic surface: 629.497	Hydrophilic surface: 32.02

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

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Ions/Tautomers related molecules: no related molecules available.