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CHEMDIV-ZINC06721891

 MMsINC code: MMs01001525
Type: Neutral
Formula: C27H26N2O2
SMILES:   O(CC)c1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cc(ccc1)C
InChI:   InChI=1/C27H26N2O2/c1-3-31-21-13-11-19(12-14-21)26-25-23(22-9-4-5-10-24(22)28-25)15-16-29(26)27(30)20-8-6-7-18(2)17-20/h4-14,17,26,28H,3,15-16H2,1-2H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -6.43902  SlogP: 5.75839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22912  Sterimol/B1: 4.61474  Sterimol/B2: 4.93547  Sterimol/B3: 6.48547
  Sterimol/B4: 9.22893  Sterimol/L: 15.1717 
 
 Surface and Volume Properties
  Accessible surface: 698.686  Positive charged surface: 433.943  Negative charged surface: 259.267  Volume: 408.375
  Hydrophobic surface: 620.765  Hydrophilic surface: 77.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.