MMsINC Database Search


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MMsINC code: MMs02872142

Type: Neutral
Formula: C₂₃H₂₃BrFNO₂

SMILES:

Brc1cc(cc(OCC)c1OCc1ccc(F)cc1)CNc1ccccc1C

InChI:

InChI=1/C23H23BrFNO2/c1-3-27-22-13-18(14-26-21-7-5-4-6-16(21)2)12-20(24)23(22)28-15-17-8-10-19(25)11-9-17/h4-13,26H,3,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.404 kcal/mol

Physical Properties
Molecular Weight: 444.344 g/mol	logS: -6.69095	SlogP: 7.01922	Reactive groups: 0

Topological Properties
Globularity: 0.0622129	Sterimol/B1: 2.42468	Sterimol/B2: 3.94297	Sterimol/B3: 4.5695
Sterimol/B4: 9.79448	Sterimol/L: 20.6303

Surface and Volume Properties
Accessible surface: 704.442	Positive charged surface: 384.614	Negative charged surface: 319.828	Volume: 393.375
Hydrophobic surface: 660.929	Hydrophilic surface: 43.513

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.