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COMGENEX-ZINC06772928

 MMsINC code: MMs01204759
Type: Neutral
Formula: C21H28N2O5
SMILES:   O(CC1CC1)C1CC(OCc2ccccc2C#N)(CC(O)C1O)C(=O)NCC
InChI:   InChI=1/C21H28N2O5/c1-2-23-20(26)21(28-13-16-6-4-3-5-15(16)11-22)9-17(24)19(25)18(10-21)27-12-14-7-8-14/h3-6,14,17-19,24-25H,2,7-10,12-13H2,1H3,(H,23,26)/t17-,18+,19-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.464 g/mol  logS: -3.27044  SlogP: 1.52698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168995  Sterimol/B1: 2.19999  Sterimol/B2: 2.77426  Sterimol/B3: 6.87217
  Sterimol/B4: 9.24568  Sterimol/L: 18.0979 
 
 Surface and Volume Properties
  Accessible surface: 687.584  Positive charged surface: 446.977  Negative charged surface: 240.607  Volume: 379.625
  Hydrophobic surface: 446.84  Hydrophilic surface: 240.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.