MMsINC Database Search


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

MMsINC code: MMs01207309

Type: Neutral
Formula: C₂₂H₁₇ClFN₃

SMILES:

Clc1cc2nc(nc(NCCc3ccccc3)c2cc1)-c1ccc(F)cc1

InChI:

InChI=1/C22H17ClFN3/c23-17-8-11-19-20(14-17)26-21(16-6-9-18(24)10-7-16)27-22(19)25-13-12-15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7222 kcal/mol

Physical Properties
Molecular Weight: 377.85 g/mol	logS: -7.78644	SlogP: 5.74387	Reactive groups: 0

Topological Properties
Globularity: 0.0446022	Sterimol/B1: 3.61735	Sterimol/B2: 3.61751	Sterimol/B3: 6.85508
Sterimol/B4: 7.61753	Sterimol/L: 16.3727

Surface and Volume Properties
Accessible surface: 656.732	Positive charged surface: 314.483	Negative charged surface: 330.34	Volume: 352.125
Hydrophobic surface: 608.992	Hydrophilic surface: 47.74

Pharmacophoric Properties
Hydrogen bond donors: 1	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.