MMsINC Database Search


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MMsINC code: MMs00935546

Type: Neutral
Formula: C₂₁H₂₁FN₂O₄

SMILES:

Fc1ccc(N2CC(CC2=O)C(OCC(=O)Nc2ccccc2CC)=O)cc1

InChI:

InChI=1/C21H21FN2O4/c1-2-14-5-3-4-6-18(14)23-19(25)13-28-21(27)15-11-20(26)24(12-15)17-9-7-16(22)8-10-17/h3-10,15H,2,11-13H2,1H3,(H,23,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8533 kcal/mol

Physical Properties
Molecular Weight: 384.407 g/mol	logS: -4.64349	SlogP: 2.92287	Reactive groups: 0

Topological Properties
Globularity: 0.0162615	Sterimol/B1: 2.15294	Sterimol/B2: 2.57252	Sterimol/B3: 4.21991
Sterimol/B4: 7.41467	Sterimol/L: 21.1264

Surface and Volume Properties
Accessible surface: 664.638	Positive charged surface: 389.856	Negative charged surface: 274.783	Volume: 357
Hydrophobic surface: 540.388	Hydrophilic surface: 124.25

Pharmacophoric Properties
Hydrogen bond donors: 1	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.