MMsINC Database Search


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MMsINC code: MMs01205954

Type: Neutral
Formula: C₂₂H₁₉FN₂O₃

SMILES:

Fc1ccc(cc1)C(=O)N1CCn2c(ccc2)C1c1cc2OCCOc2cc1

InChI:

InChI=1/C22H19FN2O3/c23-17-6-3-15(4-7-17)22(26)25-11-10-24-9-1-2-18(24)21(25)16-5-8-19-20(14-16)28-13-12-27-19/h1-9,14,21H,10-13H2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.706 kcal/mol

Physical Properties
Molecular Weight: 378.403 g/mol	logS: -4.14439	SlogP: 4.0057	Reactive groups: 0

Topological Properties
Globularity: 0.0968507	Sterimol/B1: 2.42837	Sterimol/B2: 3.68644	Sterimol/B3: 4.10185
Sterimol/B4: 10.7837	Sterimol/L: 15.1754

Surface and Volume Properties
Accessible surface: 600.605	Positive charged surface: 388.512	Negative charged surface: 212.093	Volume: 345.625
Hydrophobic surface: 543.618	Hydrophilic surface: 56.987

Pharmacophoric Properties
Hydrogen bond donors: 0	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.