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MMsINC code: MMs00717815

Type: Neutral
Formula: C₂₃H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)-c1[nH]c(nc1-c1ccccc1)-c1cc(OC)cc(OC)c1

InChI:

InChI=1/C23H19ClN2O2/c1-27-19-12-17(13-20(14-19)28-2)23-25-21(15-6-4-3-5-7-15)22(26-23)16-8-10-18(24)11-9-16/h3-14H,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2295 kcal/mol

Physical Properties
Molecular Weight: 390.87 g/mol	logS: -8.30017	SlogP: 6.0813	Reactive groups: 0

Topological Properties
Globularity: 0.0281285	Sterimol/B1: 2.88483	Sterimol/B2: 3.40803	Sterimol/B3: 3.81262
Sterimol/B4: 8.37996	Sterimol/L: 16.711

Surface and Volume Properties
Accessible surface: 663.585	Positive charged surface: 403.796	Negative charged surface: 259.789	Volume: 369.75
Hydrophobic surface: 623.05	Hydrophilic surface: 40.535

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.