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CHEMDIV-ZINC04791517

 MMsINC code: MMs00956208
Type: Neutral
Formula: C25H24N6O4
SMILES:   O(C)c1ccc(cc1)CN1C(=O)c2c(NC1=O)cc(cc2)C(=O)N1CCN(CC1)c1nccc
n1
InChI:   InChI=1/C25H24N6O4/c1-35-19-6-3-17(4-7-19)16-31-23(33)20-8-5-18(15-21(20)28-25(31)34)22(32)29-11-13-30(14-12-29)24-26-9-2-10-27-24/h2-10,15H,11-14,16H2,1H3,(H,28,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.505 g/mol  logS: -5.06552  SlogP: 2.9019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428054  Sterimol/B1: 3.54628  Sterimol/B2: 3.6682  Sterimol/B3: 4.3836
  Sterimol/B4: 6.56088  Sterimol/L: 22.9829 
 
 Surface and Volume Properties
  Accessible surface: 748.354  Positive charged surface: 544.119  Negative charged surface: 204.235  Volume: 431.25
  Hydrophobic surface: 581.041  Hydrophilic surface: 167.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.