MMsINC Database Search


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MMsINC code: MMs02121972

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₃

SMILES:

Clc1ncc(cc1)COc1ccc(cc1OC)\C=C\1/c2c(NC/1=O)cccc2

InChI:

InChI=1/C22H17ClN2O3/c1-27-20-11-14(10-17-16-4-2-3-5-18(16)25-22(17)26)6-8-19(20)28-13-15-7-9-21(23)24-12-15/h2-12H,13H2,1H3,(H,25,26)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.421 kcal/mol

Physical Properties
Molecular Weight: 392.842 g/mol	logS: -5.64875	SlogP: 5.0817	Reactive groups: 0

Topological Properties
Globularity: 0.0658337	Sterimol/B1: 2.07227	Sterimol/B2: 2.17958	Sterimol/B3: 5.01563
Sterimol/B4: 9.61312	Sterimol/L: 18.8737

Surface and Volume Properties
Accessible surface: 654.103	Positive charged surface: 376.886	Negative charged surface: 277.216	Volume: 357.875
Hydrophobic surface: 532.81	Hydrophilic surface: 121.293

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

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Ions/Tautomers related molecules: no related molecules available.