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COMGENEX-ZINC04760535

 MMsINC code: MMs01158309
Type: Neutral
Formula: C28H28N2O2
SMILES:   O(C)c1ccc(cc1C)-c1c2c(cncc2)c(cc1)CNC(=O)C(CC)c1ccccc1
InChI:   InChI=1/C28H28N2O2/c1-4-23(20-8-6-5-7-9-20)28(31)30-17-22-10-12-24(25-14-15-29-18-26(22)25)21-11-13-27(32-3)19(2)16-21/h5-16,18,23H,4,17H2,1-3H3,(H,30,31)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -7.33434  SlogP: 6.29522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675854  Sterimol/B1: 2.52854  Sterimol/B2: 3.69281  Sterimol/B3: 5.74438
  Sterimol/B4: 7.3933  Sterimol/L: 22.1807 
 
 Surface and Volume Properties
  Accessible surface: 748.233  Positive charged surface: 503.516  Negative charged surface: 232.31  Volume: 431.25
  Hydrophobic surface: 676.049  Hydrophilic surface: 72.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.