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COMGENEX-ZINC00736817

 MMsINC code: MMs01125845
Type: Neutral
Formula: C24H32N4O2
SMILES:   O=C(NCc1cccnc1)c1cc(NC(=O)CC(C)(C)C)ccc1N1CCCCC1
InChI:   InChI=1/C24H32N4O2/c1-24(2,3)15-22(29)27-19-9-10-21(28-12-5-4-6-13-28)20(14-19)23(30)26-17-18-8-7-11-25-16-18/h7-11,14,16H,4-6,12-13,15,17H2,1-3H3,(H,26,30)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.546 g/mol  logS: -4.67921  SlogP: 4.643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769296  Sterimol/B1: 3.5169  Sterimol/B2: 4.19737  Sterimol/B3: 5.14279
  Sterimol/B4: 7.82998  Sterimol/L: 17.4649 
 
 Surface and Volume Properties
  Accessible surface: 712.696  Positive charged surface: 540.854  Negative charged surface: 171.842  Volume: 415.375
  Hydrophobic surface: 584.875  Hydrophilic surface: 127.821
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.