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PUBCHEM-ZINC05572919

 MMsINC code: MMs03310700
Type: Neutral
Formula: C29H35NO2
SMILES:   O(CCN(CC)CC)c1ccc(cc1)C1c2c(CCC1c1ccc(OC)cc1)cccc2
InChI:   InChI=1/C29H35NO2/c1-4-30(5-2)20-21-32-26-17-12-24(13-18-26)29-27-9-7-6-8-22(27)14-19-28(29)23-10-15-25(31-3)16-11-23/h6-13,15-18,28-29H,4-5,14,19-21H2,1-3H3/t28-,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.604 g/mol  logS: -7.05881  SlogP: 6.27767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962694  Sterimol/B1: 2.49875  Sterimol/B2: 5.53308  Sterimol/B3: 7.1259
  Sterimol/B4: 8.38686  Sterimol/L: 16.3436 
 
 Surface and Volume Properties
  Accessible surface: 743.799  Positive charged surface: 538.05  Negative charged surface: 205.749  Volume: 451.75
  Hydrophobic surface: 686.501  Hydrophilic surface: 57.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03310701
PUBCHEM-ZINC05572919