MMsINC Database Search


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MMsINC code: MMs00798522

Type: Neutral
Formula: C₂₂H₁₉FN₂O₂

SMILES:

Fc1ccc(cc1)CC(=O)Nc1ccccc1C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C22H19FN2O2/c1-15-5-4-6-18(13-15)24-22(27)19-7-2-3-8-20(19)25-21(26)14-16-9-11-17(23)12-10-16/h2-13H,14H2,1H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.147 kcal/mol

Physical Properties
Molecular Weight: 362.404 g/mol	logS: -6.15523	SlogP: 4.56759	Reactive groups: 0

Topological Properties
Globularity: 0.0379769	Sterimol/B1: 2.90661	Sterimol/B2: 3.85165	Sterimol/B3: 4.35771
Sterimol/B4: 7.71826	Sterimol/L: 19.4069

Surface and Volume Properties
Accessible surface: 643.093	Positive charged surface: 363.405	Negative charged surface: 279.689	Volume: 346.25
Hydrophobic surface: 590.353	Hydrophilic surface: 52.74

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.