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COMGENEX-ZINC04630002

 MMsINC code: MMs01152326
Type: Neutral
Formula: C28H28N2O2
SMILES:   O(CC)c1ccccc1-n1c(cc(C(=O)NCCc2ccccc2)c1C)-c1ccccc1
InChI:   InChI=1/C28H28N2O2/c1-3-32-27-17-11-10-16-25(27)30-21(2)24(20-26(30)23-14-8-5-9-15-23)28(31)29-19-18-22-12-6-4-7-13-22/h4-17,20H,3,18-19H2,1-2H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -6.60763  SlogP: 5.82389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109466  Sterimol/B1: 2.18519  Sterimol/B2: 2.19981  Sterimol/B3: 8.37943
  Sterimol/B4: 9.32227  Sterimol/L: 19.8773 
 
 Surface and Volume Properties
  Accessible surface: 759.16  Positive charged surface: 462.835  Negative charged surface: 296.325  Volume: 436.625
  Hydrophobic surface: 694.38  Hydrophilic surface: 64.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.