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COMGENEX-ZINC06833984

 MMsINC code: MMs01213213
Type: Neutral
Formula: C26H24N2O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NCCc1ccccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C26H24N2O3/c29-26(27-13-12-18-6-2-1-3-7-18)15-21(19-10-11-24-25(14-19)31-17-30-24)22-16-28-23-9-5-4-8-20(22)23/h1-11,14,16,21,28H,12-13,15,17H2,(H,27,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -5.19123  SlogP: 4.77747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945897  Sterimol/B1: 3.72238  Sterimol/B2: 4.48042  Sterimol/B3: 4.78359
  Sterimol/B4: 8.27063  Sterimol/L: 19.2541 
 
 Surface and Volume Properties
  Accessible surface: 721.665  Positive charged surface: 446.534  Negative charged surface: 270.217  Volume: 404.25
  Hydrophobic surface: 591.135  Hydrophilic surface: 130.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.