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PUBCHEM-ZINC01447724

 MMsINC code: MMs02806597
Type: Neutral
Formula: C24H24N4O
SMILES:   O(C)c1ccc(-n2cc(c3c2ncnc3NC2CCCC2)-c2ccccc2)cc1
InChI:   InChI=1/C24H24N4O/c1-29-20-13-11-19(12-14-20)28-15-21(17-7-3-2-4-8-17)22-23(25-16-26-24(22)28)27-18-9-5-6-10-18/h2-4,7-8,11-16,18H,5-6,9-10H2,1H3,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.483 g/mol  logS: -7.07297  SlogP: 5.4506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541901  Sterimol/B1: 2.9996  Sterimol/B2: 4.02459  Sterimol/B3: 4.58473
  Sterimol/B4: 6.94494  Sterimol/L: 18.7696 
 
 Surface and Volume Properties
  Accessible surface: 663.777  Positive charged surface: 461.921  Negative charged surface: 197.199  Volume: 383.75
  Hydrophobic surface: 595.865  Hydrophilic surface: 67.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.