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MMsINC code: MMs00277348

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₄

SMILES:

Clc1c(n(nc1C)Cc1oc(cc1)C(=O)Nc1ccc(cc1)C(OC(C)C)=O)C

InChI:

InChI=1/C21H22ClN3O4/c1-12(2)28-21(27)15-5-7-16(8-6-15)23-20(26)18-10-9-17(29-18)11-25-14(4)19(22)13(3)24-25/h5-10,12H,11H2,1-4H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2195 kcal/mol

Physical Properties
Molecular Weight: 415.877 g/mol	logS: -5.75453	SlogP: 4.87854	Reactive groups: 0

Topological Properties
Globularity: 0.0460963	Sterimol/B1: 2.30265	Sterimol/B2: 4.6666	Sterimol/B3: 6.00455
Sterimol/B4: 6.13042	Sterimol/L: 21.7572

Surface and Volume Properties
Accessible surface: 719.623	Positive charged surface: 416.345	Negative charged surface: 303.278	Volume: 386.875
Hydrophobic surface: 576.379	Hydrophilic surface: 143.244

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.