MMsINC Database Search


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MMsINC code: MMs00251454

Type: Neutral
Formula: C₂₂H₂₃FN₂O₄

SMILES:

Fc1ccc(cc1)CN(CC1=Cc2cc(OC)c(OC)cc2NC1=O)C(=O)CC

InChI:

InChI=1/C22H23FN2O4/c1-4-21(26)25(12-14-5-7-17(23)8-6-14)13-16-9-15-10-19(28-2)20(29-3)11-18(15)24-22(16)27/h5-11H,4,12-13H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7764 kcal/mol

Physical Properties
Molecular Weight: 398.434 g/mol	logS: -4.66413	SlogP: 3.8836	Reactive groups: 0

Topological Properties
Globularity: 0.0580482	Sterimol/B1: 2.14375	Sterimol/B2: 2.66433	Sterimol/B3: 4.33587
Sterimol/B4: 9.70595	Sterimol/L: 17.5545

Surface and Volume Properties
Accessible surface: 663.834	Positive charged surface: 460.934	Negative charged surface: 202.9	Volume: 371.75
Hydrophobic surface: 550.26	Hydrophilic surface: 113.574

Pharmacophoric Properties
Hydrogen bond donors: 1	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.