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COMGENEX-ZINC04572784

 MMsINC code: MMs01147907
Type: Neutral
Formula: C21H33N3O3
SMILES:   O=C(N(CCC)CC(=O)NCC(=O)Nc1ccccc1)C(CCCC)CC
InChI:   InChI=1/C21H33N3O3/c1-4-7-11-17(6-3)21(27)24(14-5-2)16-20(26)22-15-19(25)23-18-12-9-8-10-13-18/h8-10,12-13,17H,4-7,11,14-16H2,1-3H3,(H,22,26)(H,23,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.513 g/mol  logS: -4.82688  SlogP: 3.1963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809537  Sterimol/B1: 2.52208  Sterimol/B2: 4.41381  Sterimol/B3: 5.61708
  Sterimol/B4: 8.61582  Sterimol/L: 20.956 
 
 Surface and Volume Properties
  Accessible surface: 729.272  Positive charged surface: 499.412  Negative charged surface: 229.86  Volume: 390.25
  Hydrophobic surface: 551.339  Hydrophilic surface: 177.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.