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COMGENEX-ZINC06739622

 MMsINC code: MMs01198497
Type: Neutral
Formula: C26H31N5O
SMILES:   O=C(Nc1cc(C)c(cc1)C)N1CCN(CC1)c1nc(nc(C)c1C)-c1ccc(cc1)C
InChI:   InChI=1/C26H31N5O/c1-17-6-9-22(10-7-17)24-27-21(5)20(4)25(29-24)30-12-14-31(15-13-30)26(32)28-23-11-8-18(2)19(3)16-23/h6-11,16H,12-15H2,1-5H3,(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.568 g/mol  logS: -6.98819  SlogP: 5.0398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439224  Sterimol/B1: 2.12607  Sterimol/B2: 3.70161  Sterimol/B3: 4.56886
  Sterimol/B4: 11.4291  Sterimol/L: 20.048 
 
 Surface and Volume Properties
  Accessible surface: 760.472  Positive charged surface: 506.305  Negative charged surface: 248.706  Volume: 437.75
  Hydrophobic surface: 701.294  Hydrophilic surface: 59.178
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.