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MMsINC code: MMs02836490

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₄

SMILES:

ClC1=C(Nc2cc(ccc2)C(OCCC)=O)C(=O)N(CCc2ccccc2)C1=O

InChI:

InChI=1/C22H21ClN2O4/c1-2-13-29-22(28)16-9-6-10-17(14-16)24-19-18(23)20(26)25(21(19)27)12-11-15-7-4-3-5-8-15/h3-10,14,24H,2,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9388 kcal/mol

Physical Properties
Molecular Weight: 412.873 g/mol	logS: -5.92635	SlogP: 3.83607	Reactive groups: 1

Topological Properties
Globularity: 0.0661785	Sterimol/B1: 2.15346	Sterimol/B2: 4.11699	Sterimol/B3: 4.52423
Sterimol/B4: 10.5654	Sterimol/L: 18.01

Surface and Volume Properties
Accessible surface: 715.465	Positive charged surface: 396.547	Negative charged surface: 318.918	Volume: 384.5
Hydrophobic surface: 578.324	Hydrophilic surface: 137.141

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.