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COMGENEX-ZINC06677574

 MMsINC code: MMs01180047
Type: Neutral
Formula: C23H28N4O4
SMILES:   O(CC(=O)N(Cc1cccnc1)Cc1nc([nH]c1)-c1ccccc1)CCOCCOC
InChI:   InChI=1/C23H28N4O4/c1-29-10-11-30-12-13-31-18-22(28)27(16-19-6-5-9-24-14-19)17-21-15-25-23(26-21)20-7-3-2-4-8-20/h2-9,14-15H,10-13,16-18H2,1H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.501 g/mol  logS: -3.8055  SlogP: 3.2129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836929  Sterimol/B1: 2.31428  Sterimol/B2: 5.41947  Sterimol/B3: 6.27559
  Sterimol/B4: 9.94485  Sterimol/L: 19.1444 
 
 Surface and Volume Properties
  Accessible surface: 785.4  Positive charged surface: 584.168  Negative charged surface: 201.232  Volume: 419.625
  Hydrophobic surface: 669.396  Hydrophilic surface: 116.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.