MMsINC Database Search


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MMsINC code: MMs01021537

Type: Neutral
Formula: C₂₂H₂₁FN₂O₃

SMILES:

Fc1ccc(-n2c(C)c(cc2C)C(=O)C(=O)Nc2ccc(OCC)cc2)cc1

InChI:

InChI=1/C22H21FN2O3/c1-4-28-19-11-7-17(8-12-19)24-22(27)21(26)20-13-14(2)25(15(20)3)18-9-5-16(23)6-10-18/h5-13H,4H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.336 kcal/mol

Physical Properties
Molecular Weight: 380.419 g/mol	logS: -5.14666	SlogP: 4.45334	Reactive groups: 0

Topological Properties
Globularity: 0.0233449	Sterimol/B1: 3.42835	Sterimol/B2: 3.43502	Sterimol/B3: 3.92608
Sterimol/B4: 5.40046	Sterimol/L: 22.4567

Surface and Volume Properties
Accessible surface: 665.033	Positive charged surface: 392.264	Negative charged surface: 272.769	Volume: 364.125
Hydrophobic surface: 557.218	Hydrophilic surface: 107.815

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.