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PUBCHEM-ZINC00644304

 MMsINC code: MMs02719310
Type: Neutral
Formula: C23H26N6O2
SMILES:   O=C(N1CCN(CC1)c1ncccc1)c1cnn(c1NC(=O)CC)-c1ccc(cc1)C
InChI:   InChI=1/C23H26N6O2/c1-3-21(30)26-22-19(16-25-29(22)18-9-7-17(2)8-10-18)23(31)28-14-12-27(13-15-28)20-6-4-5-11-24-20/h4-11,16H,3,12-15H2,1-2H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.501 g/mol  logS: -3.69904  SlogP: 2.88662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111333  Sterimol/B1: 2.23915  Sterimol/B2: 3.42523  Sterimol/B3: 5.83165
  Sterimol/B4: 7.45519  Sterimol/L: 19.4895 
 
 Surface and Volume Properties
  Accessible surface: 700.16  Positive charged surface: 487.901  Negative charged surface: 212.259  Volume: 402.75
  Hydrophobic surface: 588.259  Hydrophilic surface: 111.901
 
 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.