MMsINC Database Search


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MMsINC code: MMs01967807

Type: Neutral
Formula: C₁₉H₁₉FN₂O₃

SMILES:

Fc1ccccc1CN1c2c(cc(OCC)cc2)C(NC(=O)C)C1=O

InChI:

InChI=1/C19H19FN2O3/c1-3-25-14-8-9-17-15(10-14)18(21-12(2)23)19(24)22(17)11-13-6-4-5-7-16(13)20/h4-10,18H,3,11H2,1-2H3,(H,21,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8813 kcal/mol

Physical Properties
Molecular Weight: 342.37 g/mol	logS: -4.22378	SlogP: 3.3103	Reactive groups: 0

Topological Properties
Globularity: 0.0809853	Sterimol/B1: 2.84186	Sterimol/B2: 3.52766	Sterimol/B3: 4.17032
Sterimol/B4: 10.0583	Sterimol/L: 15.5892

Surface and Volume Properties
Accessible surface: 596.56	Positive charged surface: 372.944	Negative charged surface: 223.616	Volume: 321.25
Hydrophobic surface: 478.383	Hydrophilic surface: 118.177

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.