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MMsINC code: MMs02565289

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₄

SMILES:

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

InChI:

InChI=1/C23H23ClN2O4/c1-2-3-14-30-23(29)17-10-7-11-18(15-17)25-20-19(24)21(27)26(22(20)28)13-12-16-8-5-4-6-9-16/h4-11,15,25H,2-3,12-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0196 kcal/mol

Physical Properties
Molecular Weight: 426.9 g/mol	logS: -6.44157	SlogP: 4.22617	Reactive groups: 1

Topological Properties
Globularity: 0.056119	Sterimol/B1: 2.9195	Sterimol/B2: 4.11491	Sterimol/B3: 4.53443
Sterimol/B4: 9.9361	Sterimol/L: 19.1872

Surface and Volume Properties
Accessible surface: 749.187	Positive charged surface: 428.702	Negative charged surface: 320.485	Volume: 399.875
Hydrophobic surface: 610.631	Hydrophilic surface: 138.556

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.