MMsINC Database Search


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MMsINC code: MMs02119390

Type: Neutral
Formula: C₂₂H₁₉F₂NO₃

SMILES:

Fc1cc(Oc2ccccc2CNc2ccc(cc2)C(OCC)=O)ccc1F

InChI:

InChI=1/C22H19F2NO3/c1-2-27-22(26)15-7-9-17(10-8-15)25-14-16-5-3-4-6-21(16)28-18-11-12-19(23)20(24)13-18/h3-13,25H,2,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7906 kcal/mol

Physical Properties
Molecular Weight: 383.394 g/mol	logS: -6.03085	SlogP: 5.8123	Reactive groups: 0

Topological Properties
Globularity: 0.0732739	Sterimol/B1: 2.43594	Sterimol/B2: 4.91103	Sterimol/B3: 5.89083
Sterimol/B4: 6.8672	Sterimol/L: 18.8144

Surface and Volume Properties
Accessible surface: 666.907	Positive charged surface: 381.478	Negative charged surface: 285.429	Volume: 354.75
Hydrophobic surface: 590.165	Hydrophilic surface: 76.742

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