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NCID-ZINC05822505

 MMsINC code: MMs02502450
Type: Neutral
Formula: C36H34N4O4
SMILES:   O(CCN(C(C#N)c1ccccc1)C(=O)c1ccccc1)CCOCCN(C(C#N)c1ccccc1)C(=
O)c1ccccc1
InChI:   InChI=1/C36H34N4O4/c37-27-33(29-13-5-1-6-14-29)39(35(41)31-17-9-3-10-18-31)21-23-43-25-26-44-24-22-40(36(42)32-19-11-4-12-20-32)34(28-38)30-15-7-2-8-16-30/h1-20,33-34H,21-26H2/t33-,34+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=457.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 586.692 g/mol  logS: -7.83532  SlogP: 6.02517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081296  Sterimol/B1: 2.5392  Sterimol/B2: 4.14636  Sterimol/B3: 6.65727
  Sterimol/B4: 7.42555  Sterimol/L: 20.1944 
 
 Surface and Volume Properties
  Accessible surface: 853.248  Positive charged surface: 529.506  Negative charged surface: 323.742  Volume: 570.625
  Hydrophobic surface: 713.217  Hydrophilic surface: 140.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.