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COMGENEX-ZINC04509195

 MMsINC code: MMs01143375
Type: Neutral
Formula: C24H36N4O2
SMILES:   O=C(N(CCCC)CC(=O)Nc1n(nc(c1)C(C)(C)C)-c1ccccc1C)CCC
InChI:   InChI=1/C24H36N4O2/c1-7-9-15-27(23(30)12-8-2)17-22(29)25-21-16-20(24(4,5)6)26-28(21)19-14-11-10-13-18(19)3/h10-11,13-14,16H,7-9,12,15,17H2,1-6H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.578 g/mol  logS: -4.96644  SlogP: 4.84552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158482  Sterimol/B1: 2.47169  Sterimol/B2: 4.38074  Sterimol/B3: 7.57999
  Sterimol/B4: 8.75481  Sterimol/L: 16.2878 
 
 Surface and Volume Properties
  Accessible surface: 778.985  Positive charged surface: 529.385  Negative charged surface: 249.599  Volume: 440.375
  Hydrophobic surface: 623.583  Hydrophilic surface: 155.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.