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MMsINC code: MMs02121975

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₂

SMILES:

Clc1ncc(cc1)COc1ccc(cc1OC)\C=N\CCc1ccccc1

InChI:

InChI=1/C22H21ClN2O2/c1-26-21-13-18(14-24-12-11-17-5-3-2-4-6-17)7-9-20(21)27-16-19-8-10-22(23)25-15-19/h2-10,13-15H,11-12,16H2,1H3/b24-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.395 kcal/mol

Physical Properties
Molecular Weight: 380.875 g/mol	logS: -4.9712	SlogP: 5.25057	Reactive groups: 0

Topological Properties
Globularity: 0.0239648	Sterimol/B1: 2.28362	Sterimol/B2: 3.23642	Sterimol/B3: 3.98035
Sterimol/B4: 8.01498	Sterimol/L: 23.7082

Surface and Volume Properties
Accessible surface: 711.826	Positive charged surface: 438.395	Negative charged surface: 273.432	Volume: 369.875
Hydrophobic surface: 654.194	Hydrophilic surface: 57.632

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.