MMsINC Database Search


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MMsINC code: MMs00197630

Type: Neutral
Formula: C₂₂H₁₈FN₃O₂

SMILES:

Fc1ccc(NC(=O)/C(/NC(=O)c2ccc(cc2)C)=C/c2cccnc2)cc1

InChI:

InChI=1/C22H18FN3O2/c1-15-4-6-17(7-5-15)21(27)26-20(13-16-3-2-12-24-14-16)22(28)25-19-10-8-18(23)9-11-19/h2-14H,1H3,(H,25,28)(H,26,27)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.803 kcal/mol

Physical Properties
Molecular Weight: 375.403 g/mol	logS: -5.37747	SlogP: 3.93872	Reactive groups: 0

Topological Properties
Globularity: 0.0414692	Sterimol/B1: 3.38703	Sterimol/B2: 3.52479	Sterimol/B3: 5.84148
Sterimol/B4: 6.44842	Sterimol/L: 17.0019

Surface and Volume Properties
Accessible surface: 636.455	Positive charged surface: 378.439	Negative charged surface: 258.016	Volume: 352.25
Hydrophobic surface: 570.219	Hydrophilic surface: 66.236

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.