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COMGENEX-ZINC06708055

 MMsINC code: MMs01189859
Type: Neutral
Formula: C23H35N3O5
SMILES:   O1CCN(CC1)CCN(Cc1n(c2c(c1)cccc2)C)C(=O)COCCOCCOC
InChI:   InChI=1/C23H35N3O5/c1-24-21(17-20-5-3-4-6-22(20)24)18-26(8-7-25-9-11-29-12-10-25)23(27)19-31-16-15-30-14-13-28-2/h3-6,17H,7-16,18-19H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.549 g/mol  logS: -2.37914  SlogP: 2.1443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094963  Sterimol/B1: 2.53188  Sterimol/B2: 5.87165  Sterimol/B3: 6.28687
  Sterimol/B4: 9.20018  Sterimol/L: 18.1459 
 
 Surface and Volume Properties
  Accessible surface: 801.077  Positive charged surface: 658.481  Negative charged surface: 137.507  Volume: 438.25
  Hydrophobic surface: 739.032  Hydrophilic surface: 62.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01189860
COMGENEX-ZINC06708055