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PEAKDALE-ZINC04228474

 MMsINC code: MMs02615688
Type: Neutral
Formula: C23H26ClN5O
SMILES:   Clc1ccc(cc1)-c1cc(cnc1)-c1nc(nc(NCCCN2CCOCC2)c1)C
InChI:   InChI=1/C23H26ClN5O/c1-17-27-22(14-23(28-17)26-7-2-8-29-9-11-30-12-10-29)20-13-19(15-25-16-20)18-3-5-21(24)6-4-18/h3-6,13-16H,2,7-12H2,1H3,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.948 g/mol  logS: -5.0766  SlogP: 4.30162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125044  Sterimol/B1: 2.16723  Sterimol/B2: 2.75597  Sterimol/B3: 3.48205
  Sterimol/B4: 9.4495  Sterimol/L: 23.3426 
 
 Surface and Volume Properties
  Accessible surface: 741.627  Positive charged surface: 495.949  Negative charged surface: 229.465  Volume: 409.25
  Hydrophobic surface: 642.807  Hydrophilic surface: 98.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02615689
PEAKDALE-ZINC04228474