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PEAKDALE-ZINC01736592

 MMsINC code: MMs02614167
Type: Neutral
Formula: C23H24N6O
SMILES:   O(C)c1ccc(cc1)-c1cc(cnc1)-c1nc(nc(NCCCn2ccnc2)c1)C
InChI:   InChI=1/C23H24N6O/c1-17-27-22(13-23(28-17)26-8-3-10-29-11-9-24-16-29)20-12-19(14-25-15-20)18-4-6-21(30-2)7-5-18/h4-7,9,11-16H,3,8,10H2,1-2H3,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.486 g/mol  logS: -4.49589  SlogP: 4.48772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120458  Sterimol/B1: 2.16475  Sterimol/B2: 3.53091  Sterimol/B3: 3.68773
  Sterimol/B4: 9.37665  Sterimol/L: 24.054 
 
 Surface and Volume Properties
  Accessible surface: 733.173  Positive charged surface: 525.088  Negative charged surface: 191.873  Volume: 396.375
  Hydrophobic surface: 601.822  Hydrophilic surface: 131.351
 
 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: no related molecules available.