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COMGENEX-ZINC06736312

 MMsINC code: MMs01198238
Type: Neutral
Formula: C26H26N2O2
SMILES:   O(C)c1ccccc1C(CC(=O)NC(C)c1ccccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C26H26N2O2/c1-18(19-10-4-3-5-11-19)28-26(29)16-22(21-13-7-9-15-25(21)30-2)23-17-27-24-14-8-6-12-20(23)24/h3-15,17-18,22,27H,16H2,1-2H3,(H,28,29)/t18-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.506 g/mol  logS: -5.55225  SlogP: 5.6714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175093  Sterimol/B1: 4.3085  Sterimol/B2: 4.86513  Sterimol/B3: 5.68096
  Sterimol/B4: 6.79265  Sterimol/L: 17.2229 
 
 Surface and Volume Properties
  Accessible surface: 702.478  Positive charged surface: 437.275  Negative charged surface: 261.225  Volume: 404.5
  Hydrophobic surface: 620.354  Hydrophilic surface: 82.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.