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PUBCHEM-ZINC01086443

 MMsINC code: MMs02766965
Type: Neutral
Formula: C29H24N2O
SMILES:   OC(Cn1c2c(cc1-c1ccccc1)cccc2)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C29H24N2O/c32-23(20-31-27-16-8-5-13-24(27)25-14-6-9-17-28(25)31)19-30-26-15-7-4-12-22(26)18-29(30)21-10-2-1-3-11-21/h1-18,23,32H,19-20H2/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.524 g/mol  logS: -7.58636  SlogP: 7.0101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839894  Sterimol/B1: 2.54351  Sterimol/B2: 3.29555  Sterimol/B3: 3.9756
  Sterimol/B4: 11.2498  Sterimol/L: 14.6497 
 
 Surface and Volume Properties
  Accessible surface: 666.275  Positive charged surface: 343.188  Negative charged surface: 307.099  Volume: 423.25
  Hydrophobic surface: 647.48  Hydrophilic surface: 18.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.