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COMGENEX-ZINC06677110

 MMsINC code: MMs01179538
Type: Neutral
Formula: C26H24N2O3
SMILES:   O1CCCOc2c1cc(cc2)C(=O)N(Cc1n(c2c(c1)cccc2)C)c1ccccc1
InChI:   InChI=1/C26H24N2O3/c1-27-22(16-19-8-5-6-11-23(19)27)18-28(21-9-3-2-4-10-21)26(29)20-12-13-24-25(17-20)31-15-7-14-30-24/h2-6,8-13,16-17H,7,14-15,18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -5.80498  SlogP: 5.8122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895104  Sterimol/B1: 4.20158  Sterimol/B2: 4.41297  Sterimol/B3: 4.80617
  Sterimol/B4: 7.229  Sterimol/L: 17.5528 
 
 Surface and Volume Properties
  Accessible surface: 652.667  Positive charged surface: 441.877  Negative charged surface: 205.475  Volume: 401
  Hydrophobic surface: 598.844  Hydrophilic surface: 53.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.