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COMGENEX-ZINC04420040

 MMsINC code: MMs01137839
Type: Neutral
Formula: C24H32N4O2
SMILES:   O=C(NCc1cccnc1)c1cc(NC(=O)CCCCC)ccc1N1CCCCC1
InChI:   InChI=1/C24H32N4O2/c1-2-3-5-10-23(29)27-20-11-12-22(28-14-6-4-7-15-28)21(16-20)24(30)26-18-19-9-8-13-25-17-19/h8-9,11-13,16-17H,2-7,10,14-15,18H2,1H3,(H,26,30)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.546 g/mol  logS: -4.67921  SlogP: 4.7871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513688  Sterimol/B1: 3.66963  Sterimol/B2: 4.15049  Sterimol/B3: 4.17302
  Sterimol/B4: 9.09561  Sterimol/L: 19.9777 
 
 Surface and Volume Properties
  Accessible surface: 758.354  Positive charged surface: 582.161  Negative charged surface: 176.193  Volume: 420.75
  Hydrophobic surface: 639.1  Hydrophilic surface: 119.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.