MMsINC Database Search


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

MMsINC code: MMs00698522

Type: Neutral
Formula: C₂₀H₁₈ClFN₂O₃

SMILES:

Clc1cc(NC(=O)CCCCCN2C(=O)c3c(cccc3)C2=O)ccc1F

InChI:

InChI=1/C20H18ClFN2O3/c21-16-12-13(9-10-17(16)22)23-18(25)8-2-1-5-11-24-19(26)14-6-3-4-7-15(14)20(24)27/h3-4,6-7,9-10,12H,1-2,5,8,11H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3317 kcal/mol

Physical Properties
Molecular Weight: 388.826 g/mol	logS: -5.44766	SlogP: 4.2742	Reactive groups: 0

Topological Properties
Globularity: 0.0370033	Sterimol/B1: 3.13731	Sterimol/B2: 3.29457	Sterimol/B3: 5.05485
Sterimol/B4: 5.26056	Sterimol/L: 21.6734

Surface and Volume Properties
Accessible surface: 663.837	Positive charged surface: 354.283	Negative charged surface: 309.554	Volume: 345.5
Hydrophobic surface: 545.344	Hydrophilic surface: 118.493

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.