MMsINC Database Search


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

MMsINC code: MMs00513447

Type: Neutral
Formula: C₂₁H₂₁FN₂O₄

SMILES:

Fc1ccc(cc1)C(=O)c1ccc(N2CCN(CC2)C(=O)CCC(O)=O)cc1

InChI:

InChI=1/C21H21FN2O4/c22-17-5-1-15(2-6-17)21(28)16-3-7-18(8-4-16)23-11-13-24(14-12-23)19(25)9-10-20(26)27/h1-8H,9-14H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.877 kcal/mol

Physical Properties
Molecular Weight: 384.407 g/mol	logS: -3.65518	SlogP: 2.5701	Reactive groups: 0

Topological Properties
Globularity: 0.0362546	Sterimol/B1: 2.45731	Sterimol/B2: 2.96434	Sterimol/B3: 4.2812
Sterimol/B4: 6.24525	Sterimol/L: 21.164

Surface and Volume Properties
Accessible surface: 641.559	Positive charged surface: 391.21	Negative charged surface: 250.349	Volume: 352.375
Hydrophobic surface: 462.709	Hydrophilic surface: 178.85

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00513448
CHEMBLOCK-ZINC01070866