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COMGENEX-ZINC06689253

 MMsINC code: MMs01184359
Type: Neutral
Formula: C26H31N3O
SMILES:   O=C(N(Cc1nccn1Cc1cc(ccc1)C)C1CCCCC1)c1ccc(cc1)C
InChI:   InChI=1/C26H31N3O/c1-20-11-13-23(14-12-20)26(30)29(24-9-4-3-5-10-24)19-25-27-15-16-28(25)18-22-8-6-7-21(2)17-22/h6-8,11-17,24H,3-5,9-10,18-19H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=354.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.554 g/mol  logS: -5.70985  SlogP: 6.05614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157491  Sterimol/B1: 3.78564  Sterimol/B2: 4.94403  Sterimol/B3: 5.34172
  Sterimol/B4: 6.32314  Sterimol/L: 17.7609 
 
 Surface and Volume Properties
  Accessible surface: 672.303  Positive charged surface: 433.188  Negative charged surface: 239.116  Volume: 414.875
  Hydrophobic surface: 612.515  Hydrophilic surface: 59.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.