MMsINC Database Search


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MMsINC code: MMs00158154

Type: Neutral
Formula: C₂₀H₁₉FN₂O₃

SMILES:

Fc1ccccc1NC(=O)C1=Cc2c(OC1=O)cc(N(CC)CC)cc2

InChI:

InChI=1/C20H19FN2O3/c1-3-23(4-2)14-10-9-13-11-15(20(25)26-18(13)12-14)19(24)22-17-8-6-5-7-16(17)21/h5-12H,3-4H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.703 kcal/mol

Physical Properties
Molecular Weight: 354.381 g/mol	logS: -5.65383	SlogP: 3.613	Reactive groups: 0

Topological Properties
Globularity: 0.01807	Sterimol/B1: 2.28316	Sterimol/B2: 2.51085	Sterimol/B3: 3.46231
Sterimol/B4: 6.63404	Sterimol/L: 18.9949

Surface and Volume Properties
Accessible surface: 600.013	Positive charged surface: 352.634	Negative charged surface: 247.379	Volume: 331
Hydrophobic surface: 453.619	Hydrophilic surface: 146.394

Pharmacophoric Properties
Hydrogen bond donors: 1	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.