MMsINC Database Search


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MMsINC code: MMs00558773

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1)COc1ccc(cc1OC)C(=O)n1c2c(nc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.33 kcal/mol

Physical Properties
Molecular Weight: 392.842 g/mol	logS: -6.45675	SlogP: 5.2322	Reactive groups: 0

Topological Properties
Globularity: 0.0815737	Sterimol/B1: 2.22114	Sterimol/B2: 2.43542	Sterimol/B3: 5.93749
Sterimol/B4: 6.91765	Sterimol/L: 19.2333

Surface and Volume Properties
Accessible surface: 654.999	Positive charged surface: 355.829	Negative charged surface: 299.17	Volume: 360.875
Hydrophobic surface: 579.757	Hydrophilic surface: 75.242

Pharmacophoric Properties
Hydrogen bond donors: 0	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.