MMsINC Database Search


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MMsINC code: MMs01526295

Type: Neutral
Formula: C₂₂H₁₉FN₂O₄

SMILES:

Fc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OCC(=O)N1CCOCC1)=O

InChI:

InChI=1/C22H19FN2O4/c23-16-7-5-15(6-8-16)20-13-18(17-3-1-2-4-19(17)24-20)22(27)29-14-21(26)25-9-11-28-12-10-25/h1-8,13H,9-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.42 kcal/mol

Physical Properties
Molecular Weight: 394.402 g/mol	logS: -5.40337	SlogP: 3.0565	Reactive groups: 0

Topological Properties
Globularity: 0.0150425	Sterimol/B1: 2.52066	Sterimol/B2: 3.08206	Sterimol/B3: 3.16844
Sterimol/B4: 11.6809	Sterimol/L: 17.0554

Surface and Volume Properties
Accessible surface: 653.596	Positive charged surface: 395.026	Negative charged surface: 247.499	Volume: 360.75
Hydrophobic surface: 558.423	Hydrophilic surface: 95.173

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.