MMsINC Database Search


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MMsINC code: MMs00669863

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₄

SMILES:

Clc1ccccc1C(=O)Nc1ccc(NC(=O)c2cc(OC)ccc2)cc1OC

InChI:

InChI=1/C22H19ClN2O4/c1-28-16-7-5-6-14(12-16)21(26)24-15-10-11-19(20(13-15)29-2)25-22(27)17-8-3-4-9-18(17)23/h3-13H,1-2H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.26 kcal/mol

Physical Properties
Molecular Weight: 410.857 g/mol	logS: -6.15991	SlogP: 4.8618	Reactive groups: 0

Topological Properties
Globularity: 0.00904011	Sterimol/B1: 2.78003	Sterimol/B2: 3.02575	Sterimol/B3: 3.7267
Sterimol/B4: 8.09499	Sterimol/L: 21.5458

Surface and Volume Properties
Accessible surface: 683.699	Positive charged surface: 413.799	Negative charged surface: 269.901	Volume: 373.875
Hydrophobic surface: 605.069	Hydrophilic surface: 78.63

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.