MMsINC Database Search


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MMsINC code: MMs00893070

Type: Neutral
Formula: C₂₂H₂₁FN₂O₃

SMILES:

Fc1ccccc1NC(=O)Cn1c(cc(C(OCC)=O)c1C)-c1ccccc1

InChI:

InChI=1/C22H21FN2O3/c1-3-28-22(27)17-13-20(16-9-5-4-6-10-16)25(15(17)2)14-21(26)24-19-12-8-7-11-18(19)23/h4-13H,3,14H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.888 kcal/mol

Physical Properties
Molecular Weight: 380.419 g/mol	logS: -5.43103	SlogP: 4.68442	Reactive groups: 0

Topological Properties
Globularity: 0.0913906	Sterimol/B1: 2.57143	Sterimol/B2: 3.74632	Sterimol/B3: 5.59019
Sterimol/B4: 8.56829	Sterimol/L: 18.1727

Surface and Volume Properties
Accessible surface: 658.438	Positive charged surface: 383.719	Negative charged surface: 274.72	Volume: 362.125
Hydrophobic surface: 572.967	Hydrophilic surface: 85.471

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.