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ASINEX-ZINC04838396

 MMsINC code: MMs00376677
Type: Neutral
Formula: C29H19NO2
SMILES:   O1c2c(ccc3c2cccc3)C2(c3c4c(ccc13)cccc4)c1c(N(C)C2=O)cccc1
InChI:   InChI=1/C29H19NO2/c1-30-24-13-7-6-12-22(24)29(28(30)31)23-16-14-19-9-3-5-11-21(19)27(23)32-25-17-15-18-8-2-4-10-20(18)26(25)29/h2-17H,1H3/t29-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.476 g/mol  logS: -9.25448  SlogP: 6.4095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181868  Sterimol/B1: 2.41347  Sterimol/B2: 2.50342  Sterimol/B3: 7.53445
  Sterimol/B4: 9.0726  Sterimol/L: 15.9092 
 
 Surface and Volume Properties
  Accessible surface: 625.34  Positive charged surface: 335.643  Negative charged surface: 270.277  Volume: 392.875
  Hydrophobic surface: 600.219  Hydrophilic surface: 25.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.