MMsINC Database Search


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

MMsINC code: MMs02726419

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₂

SMILES:

Clc1ccccc1C(=O)Nc1cc(\N=C\c2ccc(OCC)cc2)ccc1

InChI:

InChI=1/C22H19ClN2O2/c1-2-27-19-12-10-16(11-13-19)15-24-17-6-5-7-18(14-17)25-22(26)20-8-3-4-9-21(20)23/h3-15H,2H2,1H3,(H,25,26)/b24-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.563 kcal/mol

Physical Properties
Molecular Weight: 378.859 g/mol	logS: -6.39149	SlogP: 5.7416	Reactive groups: 0

Topological Properties
Globularity: 0.0201995	Sterimol/B1: 3.17832	Sterimol/B2: 3.36469	Sterimol/B3: 3.40676
Sterimol/B4: 8.72752	Sterimol/L: 20.3351

Surface and Volume Properties
Accessible surface: 675.86	Positive charged surface: 380.138	Negative charged surface: 295.722	Volume: 361.125
Hydrophobic surface: 601.573	Hydrophilic surface: 74.287

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.