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PUBCHEM-ZINC02991262

 MMsINC code: MMs02976201
Type: Neutral
Formula: C29H26N2O2
SMILES:   O=C(NC(CNC(=O)\C=C\c1c2c(ccc1)cccc2)C)\C=C\c1c2c(ccc1)cccc2
InChI:   InChI=1/C29H26N2O2/c1-21(31-29(33)19-17-25-13-7-11-23-9-3-5-15-27(23)25)20-30-28(32)18-16-24-12-6-10-22-8-2-4-14-26(22)24/h2-19,21H,20H2,1H3,(H,30,32)(H,31,33)/b18-16+,19-17+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.539 g/mol  logS: -8.56609  SlogP: 5.3405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041233  Sterimol/B1: 2.31299  Sterimol/B2: 4.27054  Sterimol/B3: 4.59419
  Sterimol/B4: 10.774  Sterimol/L: 22.6599 
 
 Surface and Volume Properties
  Accessible surface: 798.353  Positive charged surface: 414.364  Negative charged surface: 361.598  Volume: 442.75
  Hydrophobic surface: 692.419  Hydrophilic surface: 105.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.