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PUBCHEM-ZINC01025517

 MMsINC code: MMs02759588
Type: Neutral
Formula: C22H23N3O3
SMILES:   o1nc(-c2ccccc2)c(CNC(=O)c2ccccc2N2CCOCC2)c1C
InChI:   InChI=1/C22H23N3O3/c1-16-19(21(24-28-16)17-7-3-2-4-8-17)15-23-22(26)18-9-5-6-10-20(18)25-11-13-27-14-12-25/h2-10H,11-15H2,1H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -4.87272  SlogP: 3.68302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193035  Sterimol/B1: 2.3801  Sterimol/B2: 3.20388  Sterimol/B3: 6.87587
  Sterimol/B4: 9.89985  Sterimol/L: 14.8929 
 
 Surface and Volume Properties
  Accessible surface: 646.681  Positive charged surface: 410.81  Negative charged surface: 235.871  Volume: 366.875
  Hydrophobic surface: 574.416  Hydrophilic surface: 72.265
 
 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.