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NCID-ZINC05809093

 MMsINC code: MMs02499027
Type: Neutral
Formula: C32H27N5O3
SMILES:   O(C)c1ccc(NC(=O)CC(=O)n2nc(-c3ccccc3)c(N=Nc3ccccc3C)c2-c2ccc
cc2)cc1
InChI:   InChI=1/C32H27N5O3/c1-22-11-9-10-16-27(22)34-35-31-30(23-12-5-3-6-13-23)36-37(32(31)24-14-7-4-8-15-24)29(39)21-28(38)33-25-17-19-26(40-2)20-18-25/h3-20H,21H2,1-2H3,(H,33,38)/b35-34+

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Potential Energy
Epot(MMFF94)=179.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 529.6 g/mol  logS: -8.8746  SlogP: 7.61852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284092  Sterimol/B1: 2.54201  Sterimol/B2: 3.74746  Sterimol/B3: 5.62739
  Sterimol/B4: 11.1284  Sterimol/L: 23.6906 
 
 Surface and Volume Properties
  Accessible surface: 858.438  Positive charged surface: 534.501  Negative charged surface: 323.937  Volume: 511.375
  Hydrophobic surface: 777.11  Hydrophilic surface: 81.328
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.