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MMsINC code: MMs00428723

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₃

SMILES:

Clc1cc(cc(OC)c1OCc1cccnc1)CNCC(O)c1ccccc1

InChI:

InChI=1/C22H23ClN2O3/c1-27-21-11-17(13-25-14-20(26)18-7-3-2-4-8-18)10-19(23)22(21)28-15-16-6-5-9-24-12-16/h2-12,20,25-26H,13-15H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.095 kcal/mol

Physical Properties
Molecular Weight: 398.89 g/mol	logS: -4.03555	SlogP: 4.7741	Reactive groups: 0

Topological Properties
Globularity: 0.021181	Sterimol/B1: 2.33435	Sterimol/B2: 3.0203	Sterimol/B3: 3.74188
Sterimol/B4: 8.35074	Sterimol/L: 22.5395

Surface and Volume Properties
Accessible surface: 702.45	Positive charged surface: 458.245	Negative charged surface: 244.204	Volume: 383
Hydrophobic surface: 617.365	Hydrophilic surface: 85.085

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00428724
ASINEX-ZINC04999724