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PEAKDALE-ZINC01503714

 MMsINC code: MMs02613462
Type: Neutral
Formula: C25H21N5
SMILES:   [nH]1cc(c2c1cccc2)CCNc1nc(nc(c1)-c1ccccc1)-c1cccnc1
InChI:   InChI=1/C25H21N5/c1-2-7-18(8-3-1)23-15-24(30-25(29-23)20-9-6-13-26-16-20)27-14-12-19-17-28-22-11-5-4-10-21(19)22/h1-11,13,15-17,28H,12,14H2,(H,27,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9401 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: 0.0656768  Sterimol/B1: 2.56432  Sterimol/B2: 4.39324  Sterimol/B3: 5.01117
  Sterimol/B4: 11.5484  Sterimol/L: 18.6614 
 
 Surface and Volume Properties
  Accessible surface: 700.917  Positive charged surface: 421.079  Negative charged surface: 264.309  Volume: 390.375
  Hydrophobic surface: 581.324  Hydrophilic surface: 119.593
 
 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.