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MMsINC code: MMs00570193

Type: Neutral
Formula: C₂₂H₂₅ClN₂O₃

SMILES:

Clc1ccc(NC(=O)CN2CCC(CC2)(C(OCC)=O)c2ccccc2)cc1

InChI:

InChI=1/C22H25ClN2O3/c1-2-28-21(27)22(17-6-4-3-5-7-17)12-14-25(15-13-22)16-20(26)24-19-10-8-18(23)9-11-19/h3-11H,2,12-16H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.814 kcal/mol

Physical Properties
Molecular Weight: 400.906 g/mol	logS: -5.0854	SlogP: 3.8754	Reactive groups: 0

Topological Properties
Globularity: 0.123478	Sterimol/B1: 2.49726	Sterimol/B2: 3.84005	Sterimol/B3: 5.61601
Sterimol/B4: 9.25724	Sterimol/L: 18.501

Surface and Volume Properties
Accessible surface: 679.396	Positive charged surface: 413.872	Negative charged surface: 265.524	Volume: 381.75
Hydrophobic surface: 602.7	Hydrophilic surface: 76.696

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

MMs00570194
CHEMBLOCK-ZINC04694364