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COMGENEX-ZINC06683023

 MMsINC code: MMs01181179
Type: Neutral
Formula: C26H27N3O2
SMILES:   O=C1N(Cc2c1cccc2)CC(=O)N(Cc1ccncc1)C(CCc1ccccc1)C
InChI:   InChI=1/C26H27N3O2/c1-20(11-12-21-7-3-2-4-8-21)29(17-22-13-15-27-16-14-22)25(30)19-28-18-23-9-5-6-10-24(23)26(28)31/h2-10,13-16,20H,11-12,17-19H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -4.48211  SlogP: 4.62027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910899  Sterimol/B1: 2.4445  Sterimol/B2: 5.45621  Sterimol/B3: 6.31132
  Sterimol/B4: 7.41671  Sterimol/L: 18.4352 
 
 Surface and Volume Properties
  Accessible surface: 694.374  Positive charged surface: 434.937  Negative charged surface: 259.437  Volume: 417.125
  Hydrophobic surface: 597.589  Hydrophilic surface: 96.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.