MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02157426

Type: Neutral
Formula: C₂₂H₂₁FN₂O₂

SMILES:

Fc1ccc(NC(C(C(OCC)=O)c2ccccc2)c2ncccc2)cc1

InChI:

InChI=1/C22H21FN2O2/c1-2-27-22(26)20(16-8-4-3-5-9-16)21(19-10-6-7-15-24-19)25-18-13-11-17(23)12-14-18/h3-15,20-21,25H,2H2,1H3/t20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.229 kcal/mol

Physical Properties
Molecular Weight: 364.42 g/mol	logS: -4.57831	SlogP: 4.8163	Reactive groups: 0

Topological Properties
Globularity: 0.307025	Sterimol/B1: 2.78737	Sterimol/B2: 3.05467	Sterimol/B3: 7.47678
Sterimol/B4: 7.98537	Sterimol/L: 16.0111

Surface and Volume Properties
Accessible surface: 609.292	Positive charged surface: 385.431	Negative charged surface: 223.861	Volume: 349.5
Hydrophobic surface: 559.257	Hydrophilic surface: 50.035

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.