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PUBCHEM-ZINC03696003

 MMsINC code: MMs03046039
Type: Neutral
Formula: C26H29NO3
SMILES:   O(Cc1ccccc1)c1cc2c(cc1OC)CCNC2c1ccc(OC)cc1CC
InChI:   InChI=1/C26H29NO3/c1-4-19-14-21(28-2)10-11-22(19)26-23-16-25(30-17-18-8-6-5-7-9-18)24(29-3)15-20(23)12-13-27-26/h5-11,14-16,26-27H,4,12-13,17H2,1-3H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.522 g/mol  logS: -5.98533  SlogP: 5.44214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276084  Sterimol/B1: 2.56024  Sterimol/B2: 6.59553  Sterimol/B3: 7.40411
  Sterimol/B4: 8.3178  Sterimol/L: 15.9139 
 
 Surface and Volume Properties
  Accessible surface: 695.261  Positive charged surface: 503.842  Negative charged surface: 191.419  Volume: 409.25
  Hydrophobic surface: 635.736  Hydrophilic surface: 59.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03046040
PUBCHEM-ZINC03696003