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PUBCHEM-ZINC01454784

 MMsINC code: MMs02807355
Type: Neutral
Formula: C23H24N4O2
SMILES:   O(C(OC)CCNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccccc1)C
InChI:   InChI=1/C23H24N4O2/c1-28-20(29-2)13-14-24-22-21-19(17-9-5-3-6-10-17)15-27(23(21)26-16-25-22)18-11-7-4-8-12-18/h3-12,15-16,20H,13-14H2,1-2H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -6.43445  SlogP: 4.5084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396648  Sterimol/B1: 2.37899  Sterimol/B2: 3.14061  Sterimol/B3: 4.08415
  Sterimol/B4: 9.31459  Sterimol/L: 19.3521 
 
 Surface and Volume Properties
  Accessible surface: 683.764  Positive charged surface: 478.214  Negative charged surface: 200.68  Volume: 385.5
  Hydrophobic surface: 597.326  Hydrophilic surface: 86.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.