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NCID-ZINC01640925

 MMsINC code: MMs02282974
Type: Neutral
Formula: C25H33NO
SMILES:   OC(CCN(CCCC)CCCC)c1c2c(c3c(c1)cccc3)cccc2
InChI:   InChI=1/C25H33NO/c1-3-5-16-26(17-6-4-2)18-15-25(27)24-19-20-11-7-8-12-21(20)22-13-9-10-14-23(22)24/h7-14,19,25,27H,3-6,15-18H2,1-2H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.545 g/mol  logS: -7.09972  SlogP: 6.4142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983315  Sterimol/B1: 2.45524  Sterimol/B2: 2.57437  Sterimol/B3: 5.99659
  Sterimol/B4: 10.1414  Sterimol/L: 17.1745 
 
 Surface and Volume Properties
  Accessible surface: 706.29  Positive charged surface: 461.078  Negative charged surface: 225.642  Volume: 398.875
  Hydrophobic surface: 624.926  Hydrophilic surface: 81.364
 
 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: 1
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Ions/Tautomers related molecules


MMs02282975
NCID-ZINC01640925