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PUBCHEM-ZINC06412077

 MMsINC code: MMs03715272
Type: Neutral
Formula: C26H31NO2
SMILES:   O(CCN(C)C)c1ccc(cc1)C(C(CC)c1ccccc1)c1ccc(O)cc1
InChI:   InChI=1/C26H31NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,25-26,28H,4,18-19H2,1-3H3/t25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.539 g/mol  logS: -6.1354  SlogP: 5.6583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856411  Sterimol/B1: 2.41723  Sterimol/B2: 3.109  Sterimol/B3: 5.13411
  Sterimol/B4: 10.4263  Sterimol/L: 18.9714 
 
 Surface and Volume Properties
  Accessible surface: 710.792  Positive charged surface: 516.336  Negative charged surface: 194.456  Volume: 414
  Hydrophobic surface: 631.348  Hydrophilic surface: 79.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03715273
PUBCHEM-ZINC06412077