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PEAKDALE-ZINC01503807

 MMsINC code: MMs02613533
Type: Neutral
Formula: C25H21N5
SMILES:   [nH]1cc(c2c1cccc2)CCNc1nc(nc(c1)-c1ncccc1)-c1ccccc1
InChI:   InChI=1/C25H21N5/c1-2-8-18(9-3-1)25-29-23(22-12-6-7-14-26-22)16-24(30-25)27-15-13-19-17-28-21-11-5-4-10-20(19)21/h1-12,14,16-17,28H,13,15H2,(H,27,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.478 g/mol  logS: -6.30623  SlogP: 5.34147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620595  Sterimol/B1: 3.299  Sterimol/B2: 4.50914  Sterimol/B3: 4.90059
  Sterimol/B4: 10.7519  Sterimol/L: 18.7 
 
 Surface and Volume Properties
  Accessible surface: 709.534  Positive charged surface: 418.548  Negative charged surface: 280.6  Volume: 390.375
  Hydrophobic surface: 592.051  Hydrophilic surface: 117.483
 
 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.