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COMGENEX-ZINC06839171

 MMsINC code: MMs01216999
Type: Neutral
Formula: C25H32N2O2
SMILES:   O(C)c1ccc(cc1)C(CC(=O)NCCCCC)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C25H32N2O2/c1-4-6-7-15-26-24(28)16-22(19-11-13-20(29-3)14-12-19)23-17-27-25-18(5-2)9-8-10-21(23)25/h8-14,17,22,27H,4-7,15-16H2,1-3H3,(H,26,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.543 g/mol  logS: -5.69225  SlogP: 5.56727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990821  Sterimol/B1: 3.21572  Sterimol/B2: 5.21059  Sterimol/B3: 6.01145
  Sterimol/B4: 7.91071  Sterimol/L: 19.5776 
 
 Surface and Volume Properties
  Accessible surface: 741.657  Positive charged surface: 530.226  Negative charged surface: 208.182  Volume: 416.5
  Hydrophobic surface: 625.029  Hydrophilic surface: 116.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.