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COMGENEX-ZINC04882591

 MMsINC code: MMs01165999
Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C(N(CCCNC(=O)Nc1ccccc1)c1ccccc1)Nc1cc(ccc1)C
InChI:   InChI=1/C24H26N4O2/c1-19-10-8-13-21(18-19)27-24(30)28(22-14-6-3-7-15-22)17-9-16-25-23(29)26-20-11-4-2-5-12-20/h2-8,10-15,18H,9,16-17H2,1H3,(H,27,30)(H2,25,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -5.6594  SlogP: 5.24532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428025  Sterimol/B1: 3.42438  Sterimol/B2: 4.18553  Sterimol/B3: 4.31953
  Sterimol/B4: 8.96218  Sterimol/L: 21.877 
 
 Surface and Volume Properties
  Accessible surface: 740.794  Positive charged surface: 461.301  Negative charged surface: 279.494  Volume: 405.25
  Hydrophobic surface: 654.566  Hydrophilic surface: 86.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.