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COMGENEX-ZINC06766793

 MMsINC code: MMs01202272
Type: Neutral
Formula: C24H28N4O2
SMILES:   o1cccc1-c1nc(N(CCC(=O)NC2CC2)C2CCCCC2)c2c(n1)cccc2
InChI:   InChI=1/C24H28N4O2/c29-22(25-17-12-13-17)14-15-28(18-7-2-1-3-8-18)24-19-9-4-5-10-20(19)26-23(27-24)21-11-6-16-30-21/h4-6,9-11,16-18H,1-3,7-8,12-15H2,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.514 g/mol  logS: -6.70421  SlogP: 4.6976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30321  Sterimol/B1: 2.48488  Sterimol/B2: 2.53804  Sterimol/B3: 8.92682
  Sterimol/B4: 10.2264  Sterimol/L: 15.9437 
 
 Surface and Volume Properties
  Accessible surface: 713.998  Positive charged surface: 464.66  Negative charged surface: 247.096  Volume: 402.125
  Hydrophobic surface: 594.62  Hydrophilic surface: 119.378
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.