MMsINC Database Search


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

MMsINC code: MMs02723158

Type: Neutral
Formula: C₂₄H₁₉ClF₂N₂O

SMILES:

Clc1ccc(cc1)-c1ncn(c1)CCOC(c1ccc(F)cc1)c1ccc(F)cc1

InChI:

InChI=1/C24H19ClF2N2O/c25-20-7-1-17(2-8-20)23-15-29(16-28-23)13-14-30-24(18-3-9-21(26)10-4-18)19-5-11-22(27)12-6-19/h1-12,15-16,24H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1839 kcal/mol

Physical Properties
Molecular Weight: 424.878 g/mol	logS: -7.28098	SlogP: 6.6498	Reactive groups: 0

Topological Properties
Globularity: 0.0644089	Sterimol/B1: 3.22405	Sterimol/B2: 3.93684	Sterimol/B3: 4.41064
Sterimol/B4: 7.96631	Sterimol/L: 20.5783

Surface and Volume Properties
Accessible surface: 713.15	Positive charged surface: 360.473	Negative charged surface: 352.677	Volume: 389.75
Hydrophobic surface: 689.641	Hydrophilic surface: 23.509

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.