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COMGENEX-ZINC06773577

 MMsINC code: MMs01205502
Type: Neutral
Formula: C26H27N5O
SMILES:   O=C(Nc1ccc(cc1)C(C)C)NCCNc1nc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C26H27N5O/c1-18(2)19-12-14-21(15-13-19)29-26(32)28-17-16-27-25-22-10-6-7-11-23(22)30-24(31-25)20-8-4-3-5-9-20/h3-15,18H,16-17H2,1-2H3,(H,27,30,31)(H2,28,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.536 g/mol  logS: -8.26981  SlogP: 5.6538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116295  Sterimol/B1: 2.48288  Sterimol/B2: 4.13706  Sterimol/B3: 6.26532
  Sterimol/B4: 7.7779  Sterimol/L: 22.1268 
 
 Surface and Volume Properties
  Accessible surface: 777.89  Positive charged surface: 480.295  Negative charged surface: 286.435  Volume: 425.875
  Hydrophobic surface: 631.759  Hydrophilic surface: 146.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.