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NCID-ZINC05028602

 MMsINC code: MMs02429684
Type: Neutral
Formula: C29H26N4O3
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)Nc1ccc(N=Nc2ccccc2)cc1
InChI:   InChI=1/C29H26N4O3/c34-28(30-24-16-18-26(19-17-24)33-32-25-14-8-3-9-15-25)27(20-22-10-4-1-5-11-22)31-29(35)36-21-23-12-6-2-7-13-23/h1-19,27H,20-21H2,(H,30,34)(H,31,35)/b33-32+/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.552 g/mol  logS: -7.32643  SlogP: 6.84457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203692  Sterimol/B1: 2.77104  Sterimol/B2: 3.07949  Sterimol/B3: 3.87972
  Sterimol/B4: 10.8225  Sterimol/L: 23.0605 
 
 Surface and Volume Properties
  Accessible surface: 822.532  Positive charged surface: 463.566  Negative charged surface: 358.967  Volume: 467.75
  Hydrophobic surface: 745.692  Hydrophilic surface: 76.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.