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ASINEX-ZINC00931191

 MMsINC code: MMs00224728
Type: Neutral
Formula: C27H24N4O4
SMILES:   O(C)c1ccc(N(C(C(=O)NCc2ccccc2)c2ccc(O)cc2)C(=O)c2nccnc2)cc1
InChI:   InChI=1/C27H24N4O4/c1-35-23-13-9-21(10-14-23)31(27(34)24-18-28-15-16-29-24)25(20-7-11-22(32)12-8-20)26(33)30-17-19-5-3-2-4-6-19/h2-16,18,25,32H,17H2,1H3,(H,30,33)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.513 g/mol  logS: -4.28232  SlogP: 4.2572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108263  Sterimol/B1: 4.17597  Sterimol/B2: 4.77695  Sterimol/B3: 5.3247
  Sterimol/B4: 8.09306  Sterimol/L: 17.9455 
 
 Surface and Volume Properties
  Accessible surface: 717.937  Positive charged surface: 485.738  Negative charged surface: 232.198  Volume: 441.5
  Hydrophobic surface: 588.261  Hydrophilic surface: 129.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.