MMsINC Database Search


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MMsINC code: MMs01265954

Type: Neutral
Formula: C₂₂H₁₉FN₂O₃

SMILES:

Fc1ccccc1Nc1ncccc1C(OCC(=O)c1ccc(cc1)CC)=O

InChI:

InChI=1/C22H19FN2O3/c1-2-15-9-11-16(12-10-15)20(26)14-28-22(27)17-6-5-13-24-21(17)25-19-8-4-3-7-18(19)23/h3-13H,2,14H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.475 kcal/mol

Physical Properties
Molecular Weight: 378.403 g/mol	logS: -5.82342	SlogP: 4.56637	Reactive groups: 0

Topological Properties
Globularity: 0.0103855	Sterimol/B1: 2.03096	Sterimol/B2: 3.57778	Sterimol/B3: 4.41204
Sterimol/B4: 7.4193	Sterimol/L: 20.503

Surface and Volume Properties
Accessible surface: 661.625	Positive charged surface: 389.418	Negative charged surface: 272.208	Volume: 353.625
Hydrophobic surface: 558.904	Hydrophilic surface: 102.721

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.