MMsINC Database Search


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

CHEMBRIDGE-ZINC01162339

MMsINC code: MMs00676399

Type: Neutral
Formula: C₂₃H₂₂F₂N₂O₄

SMILES:

Fc1ccccc1C1N(CCN2CCOCC2)C(=O)C(=O)C1C(=O)c1ccc(F)cc1

InChI:

InChI=1/C23H22F2N2O4/c24-16-7-5-15(6-8-16)21(28)19-20(17-3-1-2-4-18(17)25)27(23(30)22(19)29)10-9-26-11-13-31-14-12-26/h1-8,19-20H,9-14H2/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.959 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 428.435 g/mol	logS: -4.54027	SlogP: 2.344	Reactive groups: 0

Topological Properties
Globularity: 0.0992095	Sterimol/B1: 3.11288	Sterimol/B2: 4.17929	Sterimol/B3: 4.59591
Sterimol/B4: 8.44995	Sterimol/L: 17.854

Surface and Volume Properties
Accessible surface: 670.75	Positive charged surface: 393.891	Negative charged surface: 276.859	Volume: 383.125
Hydrophobic surface: 559.9	Hydrophilic surface: 110.85

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs00676406 CHEMBRIDGE-ZINC01162339	MMs00676404 CHEMBRIDGE-ZINC01162339	MMs00676401 CHEMBRIDGE-ZINC01162339
MMs00676402 CHEMBRIDGE-ZINC01162339	MMs00676403 CHEMBRIDGE-ZINC01162339	MMs00676405 CHEMBRIDGE-ZINC01162339
MMs00676400 CHEMBRIDGE-ZINC01162339