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COMGENEX-ZINC06707392

 MMsINC code: MMs01189547
Type: Neutral
Formula: C26H27N3O2
SMILES:   O=C(N(Cc1ccc(cc1)-c1ccccc1)Cc1ncccc1)C1N(CCC1)C(=O)C
InChI:   InChI=1/C26H27N3O2/c1-20(30)29-17-7-11-25(29)26(31)28(19-24-10-5-6-16-27-24)18-21-12-14-23(15-13-21)22-8-3-2-4-9-22/h2-6,8-10,12-16,25H,7,11,17-19H2,1H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -5.1404  SlogP: 4.8211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550126  Sterimol/B1: 1.97121  Sterimol/B2: 3.00594  Sterimol/B3: 4.17363
  Sterimol/B4: 11.7454  Sterimol/L: 17.9133 
 
 Surface and Volume Properties
  Accessible surface: 694.557  Positive charged surface: 428.146  Negative charged surface: 254.494  Volume: 419.5
  Hydrophobic surface: 638.904  Hydrophilic surface: 55.653
 
 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.