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PEAKDALE-ZINC01503746

 MMsINC code: MMs02613486
Type: Neutral
Formula: C25H21N5
SMILES:   [nH]1cc(c2c1cccc2)CCNc1nc(nc(c1)-c1ccccc1)-c1ccncc1
InChI:   InChI=1/C25H21N5/c1-2-6-18(7-3-1)23-16-24(30-25(29-23)19-10-13-26-14-11-19)27-15-12-20-17-28-22-9-5-4-8-21(20)22/h1-11,13-14,16-17,28H,12,15H2,(H,27,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.478 g/mol  logS: -6.33743  SlogP: 5.34147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656755  Sterimol/B1: 2.5639  Sterimol/B2: 4.36385  Sterimol/B3: 5.03652
  Sterimol/B4: 11.6487  Sterimol/L: 18.5499 
 
 Surface and Volume Properties
  Accessible surface: 700.914  Positive charged surface: 422.631  Negative charged surface: 262.475  Volume: 391.5
  Hydrophobic surface: 579.842  Hydrophilic surface: 121.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.