MMsINC Database Search


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MMsINC code: MMs03642032

Type: Neutral
Formula: C₂₂H₁₈FN₃O₂

SMILES:

Fc1ccccc1\C=C(/NC(=O)c1cc(ccc1)C)\C(=O)Nc1ncccc1

InChI:

InChI=1/C22H18FN3O2/c1-15-7-6-9-17(13-15)21(27)25-19(14-16-8-2-3-10-18(16)23)22(28)26-20-11-4-5-12-24-20/h2-14H,1H3,(H,25,27)(H,24,26,28)/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.461 kcal/mol

Physical Properties
Molecular Weight: 375.403 g/mol	logS: -5.68873	SlogP: 3.93872	Reactive groups: 0

Topological Properties
Globularity: 0.0514228	Sterimol/B1: 3.23372	Sterimol/B2: 3.98673	Sterimol/B3: 4.80967
Sterimol/B4: 7.22064	Sterimol/L: 16.6473

Surface and Volume Properties
Accessible surface: 630.505	Positive charged surface: 357.126	Negative charged surface: 273.378	Volume: 351.875
Hydrophobic surface: 553.543	Hydrophilic surface: 76.962

Pharmacophoric Properties
Hydrogen bond donors: 2	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.