MMsINC Database Search


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MMsINC code: MMs00893106

Type: Neutral
Formula: C₂₃H₂₃FN₂O₃

SMILES:

Fc1ccc(cc1)CNC(=O)Cn1c(cc(C(OCC)=O)c1C)-c1ccccc1

InChI:

InChI=1/C23H23FN2O3/c1-3-29-23(28)20-13-21(18-7-5-4-6-8-18)26(16(20)2)15-22(27)25-14-17-9-11-19(24)12-10-17/h4-13H,3,14-15H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1527 kcal/mol

Physical Properties
Molecular Weight: 394.446 g/mol	logS: -5.37507	SlogP: 4.62852	Reactive groups: 0

Topological Properties
Globularity: 0.0340206	Sterimol/B1: 2.46439	Sterimol/B2: 3.69439	Sterimol/B3: 4.52264
Sterimol/B4: 8.48832	Sterimol/L: 20.45

Surface and Volume Properties
Accessible surface: 696.551	Positive charged surface: 410.27	Negative charged surface: 286.281	Volume: 380
Hydrophobic surface: 596.662	Hydrophilic surface: 99.889

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.