MMsINC Database Search


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MMsINC code: MMs01157267

Type: Neutral
Formula: C₂₂H₂₃FN₂O₃

SMILES:

Fc1cc2c(nc(cc2C(=O)NCCCC)-c2ccc(OC)cc2OC)cc1

InChI:

InChI=1/C22H23FN2O3/c1-4-5-10-24-22(26)18-13-20(25-19-9-6-14(23)11-17(18)19)16-8-7-15(27-2)12-21(16)28-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.795 kcal/mol

Physical Properties
Molecular Weight: 382.435 g/mol	logS: -5.95467	SlogP: 4.588	Reactive groups: 0

Topological Properties
Globularity: 0.0118187	Sterimol/B1: 2.42698	Sterimol/B2: 2.61582	Sterimol/B3: 4.85125
Sterimol/B4: 10.7143	Sterimol/L: 16.9183

Surface and Volume Properties
Accessible surface: 669.107	Positive charged surface: 457.854	Negative charged surface: 200.139	Volume: 369.625
Hydrophobic surface: 580.794	Hydrophilic surface: 88.313

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.