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PUBCHEM-ZINC05599968

 MMsINC code: MMs03320124
Type: Neutral
Formula: C29H31NO2
SMILES:   O(C(=O)C(C(c1ccccc1)c1ccccc1)c1ccccc1)C1CC2N(C(C1)CC2)C
InChI:   InChI=1/C29H31NO2/c1-30-24-17-18-25(30)20-26(19-24)32-29(31)28(23-15-9-4-10-16-23)27(21-11-5-2-6-12-21)22-13-7-3-8-14-22/h2-16,24-28H,17-20H2,1H3/t24-,25+,26-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.572 g/mol  logS: -6.17712  SlogP: 5.7707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114672  Sterimol/B1: 3.06484  Sterimol/B2: 4.91007  Sterimol/B3: 6.77667
  Sterimol/B4: 7.37818  Sterimol/L: 17.4868 
 
 Surface and Volume Properties
  Accessible surface: 709.585  Positive charged surface: 483.243  Negative charged surface: 226.341  Volume: 442.25
  Hydrophobic surface: 698.434  Hydrophilic surface: 11.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03320125
PUBCHEM-ZINC05599968