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NCID-ZINC05440405

 MMsINC code: MMs02463267
Type: Neutral
Formula: C34H34N4O6
SMILES:   O1C=2C(=Nc3c1c(ccc3C(=O)NCCc1ccc(OC)cc1)C)C(C(=O)NCCc1ccc(OC
)cc1)=C(N)C(=O)C=2C
InChI:   InChI=1/C34H34N4O6/c1-19-5-14-25(33(40)36-17-15-21-6-10-23(42-3)11-7-21)28-31(19)44-32-20(2)30(39)27(35)26(29(32)38-28)34(41)37-18-16-22-8-12-24(43-4)13-9-22/h5-14H,15-18,35H2,1-4H3,(H,36,40)(H,37,41)

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Potential Energy
Epot(MMFF94)=177.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 594.668 g/mol  logS: -7.93945  SlogP: 3.87796  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0468493  Sterimol/B1: 2.85203  Sterimol/B2: 3.05431  Sterimol/B3: 4.73471
  Sterimol/B4: 11.783  Sterimol/L: 20.7245 
 
 Surface and Volume Properties
  Accessible surface: 967.588  Positive charged surface: 658.728  Negative charged surface: 308.86  Volume: 563.375
  Hydrophobic surface: 793.186  Hydrophilic surface: 174.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.