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MMsINC code: MMs00865571

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₃

SMILES:

Clc1cc(C)c(OCC(=O)Nc2ccc(cc2)-c2oc3cccnc3n2)cc1

InChI:

InChI=1/C21H16ClN3O3/c1-13-11-15(22)6-9-17(13)27-12-19(26)24-16-7-4-14(5-8-16)21-25-20-18(28-21)3-2-10-23-20/h2-11H,12H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.719 kcal/mol

Physical Properties
Molecular Weight: 393.83 g/mol	logS: -8.0936	SlogP: 4.86912	Reactive groups: 0

Topological Properties
Globularity: 0.00894082	Sterimol/B1: 2.29268	Sterimol/B2: 2.56897	Sterimol/B3: 3.29622
Sterimol/B4: 7.19784	Sterimol/L: 23.4057

Surface and Volume Properties
Accessible surface: 668.251	Positive charged surface: 371.01	Negative charged surface: 297.241	Volume: 351.75
Hydrophobic surface: 560.379	Hydrophilic surface: 107.872

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.