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COMGENEX-ZINC04806334

 MMsINC code: MMs01163324
Type: Neutral
Formula: C27H26N2O2
SMILES:   O(CC)c1ccc(cc1)-c1c2c(cncc2)c(cc1)CNC(=O)CCc1ccccc1
InChI:   InChI=1/C27H26N2O2/c1-2-31-23-12-9-21(10-13-23)24-14-11-22(26-19-28-17-16-25(24)26)18-29-27(30)15-8-20-6-4-3-5-7-20/h3-7,9-14,16-17,19H,2,8,15,18H2,1H3,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -6.66601  SlogP: 5.81587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590333  Sterimol/B1: 2.88693  Sterimol/B2: 3.59183  Sterimol/B3: 6.07999
  Sterimol/B4: 6.73311  Sterimol/L: 22.6408 
 
 Surface and Volume Properties
  Accessible surface: 750.103  Positive charged surface: 477.255  Negative charged surface: 259.334  Volume: 416.875
  Hydrophobic surface: 653.664  Hydrophilic surface: 96.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.