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ASINEX-ZINC01330836

 MMsINC code: MMs00237453
Type: Neutral
Formula: C27H23N5O4
SMILES:   O(Cc1ccccc1)c1ccc(NC(=O)CN2C=Nc3n(ncc3C2=O)-c2ccc(OC)cc2)cc1
InChI:   InChI=1/C27H23N5O4/c1-35-22-13-9-21(10-14-22)32-26-24(15-29-32)27(34)31(18-28-26)16-25(33)30-20-7-11-23(12-8-20)36-17-19-5-3-2-4-6-19/h2-15,18H,16-17H2,1H3,(H,30,33)

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Potential Energy
Epot(MMFF94)=145.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.512 g/mol  logS: -6.312  SlogP: 4.4806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496124  Sterimol/B1: 2.16718  Sterimol/B2: 2.24158  Sterimol/B3: 7.07116
  Sterimol/B4: 8.10754  Sterimol/L: 24.5905 
 
 Surface and Volume Properties
  Accessible surface: 818.034  Positive charged surface: 508.009  Negative charged surface: 310.025  Volume: 448.75
  Hydrophobic surface: 682.312  Hydrophilic surface: 135.722
 
 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.