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PUBCHEM-ZINC05847311

 MMsINC code: MMs03414466
Type: Neutral
Formula: C22H26N2O4
SMILES:   o1c2c(c(CC)c1C(OCC)=O)c(OCCCNCc1cccnc1)ccc2
InChI:   InChI=1/C22H26N2O4/c1-3-17-20-18(9-5-10-19(20)28-21(17)22(25)26-4-2)27-13-7-12-24-15-16-8-6-11-23-14-16/h5-6,8-11,14,24H,3-4,7,12-13,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -4.89661  SlogP: 4.39197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250935  Sterimol/B1: 2.3442  Sterimol/B2: 2.81885  Sterimol/B3: 4.89293
  Sterimol/B4: 8.37927  Sterimol/L: 22.2484 
 
 Surface and Volume Properties
  Accessible surface: 718.305  Positive charged surface: 527.202  Negative charged surface: 186.54  Volume: 380.625
  Hydrophobic surface: 595.886  Hydrophilic surface: 122.419
 
 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


MMs03414467
PUBCHEM-ZINC05847311