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COMGENEX-ZINC05074714

 MMsINC code: MMs01173391
Type: Neutral
Formula: C24H24N4O3
SMILES:   O=C(N(Cc1ccccc1)CC(=O)NCC(=O)Nc1cc(ccc1)C)c1cccnc1
InChI:   InChI=1/C24H24N4O3/c1-18-7-5-11-21(13-18)27-22(29)15-26-23(30)17-28(16-19-8-3-2-4-9-19)24(31)20-10-6-12-25-14-20/h2-14H,15-17H2,1H3,(H,26,30)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.481 g/mol  logS: -4.5777  SlogP: 3.05372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543902  Sterimol/B1: 3.43265  Sterimol/B2: 4.37146  Sterimol/B3: 6.13175
  Sterimol/B4: 6.65569  Sterimol/L: 20.3066 
 
 Surface and Volume Properties
  Accessible surface: 726.558  Positive charged surface: 446.822  Negative charged surface: 279.736  Volume: 403.125
  Hydrophobic surface: 591.088  Hydrophilic surface: 135.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.