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MMsINC code: MMs00251535

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₄

SMILES:

Clc1ccc(cc1)CN(CC1=Cc2c(NC1=O)cc1OCCOc1c2)C(=O)C

InChI:

InChI=1/C21H19ClN2O4/c1-13(25)24(11-14-2-4-17(22)5-3-14)12-16-8-15-9-19-20(28-7-6-27-19)10-18(15)23-21(16)26/h2-5,8-10H,6-7,11-12H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7556 kcal/mol

Physical Properties
Molecular Weight: 398.846 g/mol	logS: -5.05051	SlogP: 3.7618	Reactive groups: 0

Topological Properties
Globularity: 0.055855	Sterimol/B1: 2.31891	Sterimol/B2: 2.56273	Sterimol/B3: 4.94761
Sterimol/B4: 7.8094	Sterimol/L: 18.8889

Surface and Volume Properties
Accessible surface: 620.594	Positive charged surface: 362.899	Negative charged surface: 257.695	Volume: 358.875
Hydrophobic surface: 503.33	Hydrophilic surface: 117.264

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.