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COMGENEX-ZINC04827900

 MMsINC code: MMs01163976
Type: Neutral
Formula: C24H31N3O4
SMILES:   O(C)c1ccc(NC(=O)CNC(=O)CN(C(=O)CCc2ccccc2)CC(C)C)cc1
InChI:   InChI=1/C24H31N3O4/c1-18(2)16-27(24(30)14-9-19-7-5-4-6-8-19)17-23(29)25-15-22(28)26-20-10-12-21(31-3)13-11-20/h4-8,10-13,18H,9,14-17H2,1-3H3,(H,25,29)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.529 g/mol  logS: -4.31854  SlogP: 2.86727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02842  Sterimol/B1: 2.23249  Sterimol/B2: 2.37287  Sterimol/B3: 4.73277
  Sterimol/B4: 8.87971  Sterimol/L: 24.6958 
 
 Surface and Volume Properties
  Accessible surface: 779.598  Positive charged surface: 522.778  Negative charged surface: 256.819  Volume: 428.375
  Hydrophobic surface: 614.245  Hydrophilic surface: 165.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.