MMsINC Database Search


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

MMsINC code: MMs01947131

Type: Neutral
Formula: C₂₂H₁₆ClFN₂O₃

SMILES:

Clc1cccc(F)c1CN1c2c(cccc2)C(O)(CC(=O)c2cccnc2)C1=O

InChI:

InChI=1/C22H16ClFN2O3/c23-17-7-3-8-18(24)15(17)13-26-19-9-2-1-6-16(19)22(29,21(26)28)11-20(27)14-5-4-10-25-12-14/h1-10,12,29H,11,13H2/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.088 kcal/mol

Physical Properties
Molecular Weight: 410.832 g/mol	logS: -4.92104	SlogP: 4.4594	Reactive groups: 0

Topological Properties
Globularity: 0.184559	Sterimol/B1: 2.40547	Sterimol/B2: 2.95994	Sterimol/B3: 5.44858
Sterimol/B4: 10.1663	Sterimol/L: 13.9758

Surface and Volume Properties
Accessible surface: 605.641	Positive charged surface: 339.143	Negative charged surface: 266.498	Volume: 357.125
Hydrophobic surface: 519.665	Hydrophilic surface: 85.976

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.