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MMsINC code: MMs01135940

Type: Neutral
Formula: C₂₂H₂₀ClN₃O₂

SMILES:

ClC=1C=Cc2n(C=1)c(NCc1ccccc1)c(n2)-c1cc(OC)ccc1OC

InChI:

InChI=1/C22H20ClN3O2/c1-27-17-9-10-19(28-2)18(12-17)21-22(24-13-15-6-4-3-5-7-15)26-14-16(23)8-11-20(26)25-21/h3-12,14,24H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.499 kcal/mol

Physical Properties
Molecular Weight: 393.874 g/mol	logS: -5.81811	SlogP: 5.6187	Reactive groups: 0

Topological Properties
Globularity: 0.0553438	Sterimol/B1: 2.40221	Sterimol/B2: 3.44138	Sterimol/B3: 3.91137
Sterimol/B4: 12.6339	Sterimol/L: 14.4734

Surface and Volume Properties
Accessible surface: 673.44	Positive charged surface: 405.018	Negative charged surface: 268.423	Volume: 367.875
Hydrophobic surface: 645.732	Hydrophilic surface: 27.708

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.