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NCID-ZINC05808026

 MMsINC code: MMs02498111
Type: Neutral
Formula: C32H36N2O4
SMILES:   O(C(=O)c1ccc(\N=C\c2ccc(cc2)\C=N/c2ccc(cc2)C(OCC(CC)C)=O)cc1
)CC(CC)C
InChI:   InChI=1/C32H36N2O4/c1-5-23(3)21-37-31(35)27-11-15-29(16-12-27)33-19-25-7-9-26(10-8-25)20-34-30-17-13-28(14-18-30)32(36)38-22-24(4)6-2/h7-20,23-24H,5-6,21-22H2,1-4H3/b33-19-,34-20+/t23-,24-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.65 g/mol  logS: -8.48976  SlogP: 7.5936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065894  Sterimol/B1: 2.98837  Sterimol/B2: 6.97299  Sterimol/B3: 7.19782
  Sterimol/B4: 9.23224  Sterimol/L: 21.2766 
 
 Surface and Volume Properties
  Accessible surface: 922.333  Positive charged surface: 601.955  Negative charged surface: 320.379  Volume: 528
  Hydrophobic surface: 717.626  Hydrophilic surface: 204.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.