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COMGENEX-ZINC04753391

 MMsINC code: MMs01157799
Type: Neutral
Formula: C23H31N5O3
SMILES:   O1CCN(CC1)CCCN(C(=O)c1nccnc1)CCC(=O)NCCc1ccccc1
InChI:   InChI=1/C23H31N5O3/c29-22(26-9-7-20-5-2-1-3-6-20)8-14-28(23(30)21-19-24-10-11-25-21)13-4-12-27-15-17-31-18-16-27/h1-3,5-6,10-11,19H,4,7-9,12-18H2,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.533 g/mol  logS: -1.33666  SlogP: 1.39007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369081  Sterimol/B1: 2.89608  Sterimol/B2: 3.41921  Sterimol/B3: 4.59441
  Sterimol/B4: 9.66544  Sterimol/L: 21.3811 
 
 Surface and Volume Properties
  Accessible surface: 758.406  Positive charged surface: 588.839  Negative charged surface: 169.567  Volume: 425.5
  Hydrophobic surface: 653.017  Hydrophilic surface: 105.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01157800
COMGENEX-ZINC04753391