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PEAKDALE-ZINC01506501

 MMsINC code: MMs02613997
Type: Neutral
Formula: C23H24N6O
SMILES:   O=C(N1Cc2c(nc(nc2N2CCCCC2)-c2ncccc2)CC1)c1cccnc1
InChI:   InChI=1/C23H24N6O/c30-23(17-7-6-10-24-15-17)29-14-9-19-18(16-29)22(28-12-4-1-5-13-28)27-21(26-19)20-8-2-3-11-25-20/h2-3,6-8,10-11,15H,1,4-5,9,12-14,16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.486 g/mol  logS: -3.56357  SlogP: 3.38877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127556  Sterimol/B1: 3.55504  Sterimol/B2: 4.30374  Sterimol/B3: 4.8677
  Sterimol/B4: 8.1853  Sterimol/L: 16.6929 
 
 Surface and Volume Properties
  Accessible surface: 656.821  Positive charged surface: 485.863  Negative charged surface: 170.957  Volume: 386.625
  Hydrophobic surface: 570.551  Hydrophilic surface: 86.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.