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MMsINC code: MMs03903167

Type: Neutral
Formula: C₂₂H₂₀ClN₃O₃

SMILES:

Clc1cc(ccc1)-c1nc(N)c(C#N)c(-c2c(OC)cc(OC)cc2OC)c1C

InChI:

InChI=1/C22H20ClN3O3/c1-12-19(20-17(28-3)9-15(27-2)10-18(20)29-4)16(11-24)22(25)26-21(12)13-6-5-7-14(23)8-13/h5-10H,1-4H3,(H2,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.628 kcal/mol

Physical Properties
Molecular Weight: 409.873 g/mol	logS: -6.37727	SlogP: 4.8571	Reactive groups: 0

Topological Properties
Globularity: 0.236124	Sterimol/B1: 3.96936	Sterimol/B2: 3.98922	Sterimol/B3: 5.9034
Sterimol/B4: 6.00222	Sterimol/L: 17.6753

Surface and Volume Properties
Accessible surface: 664.718	Positive charged surface: 427.929	Negative charged surface: 235.043	Volume: 378.375
Hydrophobic surface: 515.667	Hydrophilic surface: 149.051

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.