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COMGENEX-ZINC06833307

 MMsINC code: MMs01212599
Type: Neutral
Formula: C23H32N2O4
SMILES:   O1CCCC1CNC(=O)C1N(C(=O)Cc2ccccc2)C2(OC1)CCC(CC2)C
InChI:   InChI=1/C23H32N2O4/c1-17-9-11-23(12-10-17)25(21(26)14-18-6-3-2-4-7-18)20(16-29-23)22(27)24-15-19-8-5-13-28-19/h2-4,6-7,17,19-20H,5,8-16H2,1H3,(H,24,27)/t17-,19-,20-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.519 g/mol  logS: -4.68788  SlogP: 2.65807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1099  Sterimol/B1: 2.05169  Sterimol/B2: 3.09854  Sterimol/B3: 5.07346
  Sterimol/B4: 12.3681  Sterimol/L: 16.4878 
 
 Surface and Volume Properties
  Accessible surface: 702.666  Positive charged surface: 521.944  Negative charged surface: 180.722  Volume: 400
  Hydrophobic surface: 633.978  Hydrophilic surface: 68.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.