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MMsINC code: MMs02898994

Type: Neutral
Formula: C₂₂H₁₉ClN₄O₂

SMILES:

Clc1ccc(cc1)C=1Oc2cc(OC)ccc2/C(=N/Nc2nc(cc(n2)C)C)/C=1

InChI:

InChI=1/C22H19ClN4O2/c1-13-10-14(2)25-22(24-13)27-26-19-12-20(15-4-6-16(23)7-5-15)29-21-11-17(28-3)8-9-18(19)21/h4-12H,1-3H3,(H,24,25,27)/b26-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.985 kcal/mol

Physical Properties
Molecular Weight: 406.873 g/mol	logS: -7.08046	SlogP: 5.00514	Reactive groups: 0

Topological Properties
Globularity: 0.00953235	Sterimol/B1: 2.52676	Sterimol/B2: 2.79972	Sterimol/B3: 5.31091
Sterimol/B4: 11.3758	Sterimol/L: 15.9125

Surface and Volume Properties
Accessible surface: 700.465	Positive charged surface: 406.558	Negative charged surface: 293.907	Volume: 378.5
Hydrophobic surface: 631.828	Hydrophilic surface: 68.637

Pharmacophoric Properties
Hydrogen bond donors: 1	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.