MMsINC Database Search


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

MMsINC code: MMs03152291

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₂

SMILES:

Clc1ccc(NC(=O)c2n(c3c(c2)cc(Oc2ccccc2)cc3)C)cc1

InChI:

InChI=1/C22H17ClN2O2/c1-25-20-12-11-19(27-18-5-3-2-4-6-18)13-15(20)14-21(25)22(26)24-17-9-7-16(23)8-10-17/h2-14H,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0785 kcal/mol

Physical Properties
Molecular Weight: 376.843 g/mol	logS: -6.2087	SlogP: 6.2355	Reactive groups: 0

Topological Properties
Globularity: 0.0437033	Sterimol/B1: 2.28621	Sterimol/B2: 3.65619	Sterimol/B3: 3.96989
Sterimol/B4: 7.58267	Sterimol/L: 20.6689

Surface and Volume Properties
Accessible surface: 640.28	Positive charged surface: 333.954	Negative charged surface: 302.54	Volume: 350.125
Hydrophobic surface: 603.619	Hydrophilic surface: 36.661

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