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CHEMDIV-ZINC04063380

 MMsINC code: MMs00924750
Type: Neutral
Formula: C24H34N2O3
SMILES:   O(C)c1ccccc1N1CCN(CC1)CC(O)COc1cc(C)c(cc1)C(C)C
InChI:   InChI=1/C24H34N2O3/c1-18(2)22-10-9-21(15-19(22)3)29-17-20(27)16-25-11-13-26(14-12-25)23-7-5-6-8-24(23)28-4/h5-10,15,18,20,27H,11-14,16-17H2,1-4H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.547 g/mol  logS: -5.02986  SlogP: 3.68892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400588  Sterimol/B1: 2.47716  Sterimol/B2: 2.6296  Sterimol/B3: 5.80937
  Sterimol/B4: 6.88608  Sterimol/L: 22.3762 
 
 Surface and Volume Properties
  Accessible surface: 740.216  Positive charged surface: 552.839  Negative charged surface: 187.377  Volume: 417.125
  Hydrophobic surface: 635.289  Hydrophilic surface: 104.927
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00924751
CHEMDIV-ZINC04063380