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COMGENEX-ZINC04762877

 MMsINC code: MMs01158745
Type: Neutral
Formula: C22H30N4O3
SMILES:   O(CCCN(C(=O)c1nccnc1)CCC(=O)NC(CCc1ccccc1)C)C
InChI:   InChI=1/C22H30N4O3/c1-18(9-10-19-7-4-3-5-8-19)25-21(27)11-15-26(14-6-16-29-2)22(28)20-17-23-12-13-24-20/h3-5,7-8,12-13,17-18H,6,9-11,14-16H2,1-2H3,(H,25,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.507 g/mol  logS: -1.81891  SlogP: 2.48287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543592  Sterimol/B1: 1.98775  Sterimol/B2: 2.59513  Sterimol/B3: 5.59954
  Sterimol/B4: 10.3083  Sterimol/L: 21.4171 
 
 Surface and Volume Properties
  Accessible surface: 727.268  Positive charged surface: 541.642  Negative charged surface: 185.626  Volume: 406.125
  Hydrophobic surface: 618.165  Hydrophilic surface: 109.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.