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COMGENEX-ZINC04420039

 MMsINC code: MMs01137838
Type: Neutral
Formula: C22H33N3O3
SMILES:   O1CCCC1CNC(=O)c1cc(NC(=O)CCCCC)ccc1N1CCCC1
InChI:   InChI=1/C22H33N3O3/c1-2-3-4-9-21(26)24-17-10-11-20(25-12-5-6-13-25)19(15-17)22(27)23-16-18-8-7-14-28-18/h10-11,15,18H,2-9,12-14,16H2,1H3,(H,23,27)(H,24,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.524 g/mol  logS: -4.6627  SlogP: 3.7144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490377  Sterimol/B1: 3.24002  Sterimol/B2: 4.06759  Sterimol/B3: 4.48072
  Sterimol/B4: 9.92704  Sterimol/L: 18.9599 
 
 Surface and Volume Properties
  Accessible surface: 742.13  Positive charged surface: 586.229  Negative charged surface: 155.901  Volume: 397.875
  Hydrophobic surface: 621.658  Hydrophilic surface: 120.472
 
 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.