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COMGENEX-ZINC04976331

 MMsINC code: MMs01171978
Type: Neutral
Formula: C26H24N2O3
SMILES:   O(C)c1cc(ccc1OC)-c1c2c(cncc2)c(cc1)CNC(=O)Cc1ccccc1
InChI:   InChI=1/C26H24N2O3/c1-30-24-11-9-19(15-25(24)31-2)21-10-8-20(23-17-27-13-12-22(21)23)16-28-26(29)14-18-6-4-3-5-7-18/h3-13,15,17H,14,16H2,1-2H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -6.50726  SlogP: 5.04427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456537  Sterimol/B1: 2.44918  Sterimol/B2: 3.66348  Sterimol/B3: 5.52038
  Sterimol/B4: 6.84178  Sterimol/L: 22.2484 
 
 Surface and Volume Properties
  Accessible surface: 727.531  Positive charged surface: 507.168  Negative charged surface: 208.354  Volume: 406.125
  Hydrophobic surface: 650.621  Hydrophilic surface: 76.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.