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MMsINC code: MMs00971483

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₃

SMILES:

Clc1ccc(cc1)CCNC(=O)CCCc1noc(c1)-c1ccc(OC)cc1

InChI:

InChI=1/C22H23ClN2O3/c1-27-20-11-7-17(8-12-20)21-15-19(25-28-21)3-2-4-22(26)24-14-13-16-5-9-18(23)10-6-16/h5-12,15H,2-4,13-14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1768 kcal/mol

Physical Properties
Molecular Weight: 398.89 g/mol	logS: -5.48466	SlogP: 4.68514	Reactive groups: 0

Topological Properties
Globularity: 0.0331906	Sterimol/B1: 2.62975	Sterimol/B2: 3.03299	Sterimol/B3: 5.01174
Sterimol/B4: 5.91732	Sterimol/L: 25.5723

Surface and Volume Properties
Accessible surface: 734.969	Positive charged surface: 438.205	Negative charged surface: 296.764	Volume: 381.875
Hydrophobic surface: 652.556	Hydrophilic surface: 82.413

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.