MMsINC Database Search


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MMsINC code: MMs01059487

Type: Neutral
Formula: C₂₂H₁₈FN₃O₂

SMILES:

Fc1cc2c(N(c3ncccc3C2=O)CC(=O)Nc2cccc(C)c2C)cc1

InChI:

InChI=1/C22H18FN3O2/c1-13-5-3-7-18(14(13)2)25-20(27)12-26-19-9-8-15(23)11-17(19)21(28)16-6-4-10-24-22(16)26/h3-11H,12H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.541 kcal/mol

Physical Properties
Molecular Weight: 375.403 g/mol	logS: -5.54238	SlogP: 4.15874	Reactive groups: 0

Topological Properties
Globularity: 0.0829595	Sterimol/B1: 3.89061	Sterimol/B2: 4.09975	Sterimol/B3: 5.76502
Sterimol/B4: 6.53861	Sterimol/L: 16.1058

Surface and Volume Properties
Accessible surface: 608.942	Positive charged surface: 359.515	Negative charged surface: 249.427	Volume: 347
Hydrophobic surface: 532.776	Hydrophilic surface: 76.166

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.