MMsINC Database Search


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

MMsINC code: MMs00363217

Type: Neutral
Formula: C₂₂H₂₀ClN₃O₂

SMILES:

Clc1ccc(OCC(=O)Nc2cc(C)c(N=Nc3ccccc3C)cc2)cc1

InChI:

InChI=1/C22H20ClN3O2/c1-15-5-3-4-6-20(15)25-26-21-12-9-18(13-16(21)2)24-22(27)14-28-19-10-7-17(23)8-11-19/h3-13H,14H2,1-2H3,(H,24,27)/b26-25+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.917 kcal/mol

Physical Properties
Molecular Weight: 393.874 g/mol	logS: -6.37972	SlogP: 6.38974	Reactive groups: 0

Topological Properties
Globularity: 0.00961591	Sterimol/B1: 2.21043	Sterimol/B2: 2.31139	Sterimol/B3: 3.27146
Sterimol/B4: 8.58555	Sterimol/L: 23.5087

Surface and Volume Properties
Accessible surface: 697.359	Positive charged surface: 366.481	Negative charged surface: 330.879	Volume: 376.25
Hydrophobic surface: 643.017	Hydrophilic surface: 54.342

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