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COMGENEX-ZINC06687773

MMsINC code: MMs01182229

Type: Neutral
Formula: C20H26N2O5
SMILES:   O1CC(N(C(=O)c2ccccc2C)C12CCN(CC2)C(=O)C(C)C)C(O)=O
InChI:   InChI=1/C20H26N2O5/c1-13(2)17(23)21-10-8-20(9-11-21)22(16(12-27-20)19(25)26)18(24)15-7-5-4-6-14(15)3/h4-7,13,16H,8-12H2,1-3H3,(H,25,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=199.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.437 g/mol  logS: -3.27208  SlogP: 1.89532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146786  Sterimol/B1: 2.68276  Sterimol/B2: 2.77291  Sterimol/B3: 4.98268
  Sterimol/B4: 8.10848  Sterimol/L: 14.7294 
 
 Surface and Volume Properties
  Accessible surface: 563.482  Positive charged surface: 385.978  Negative charged surface: 177.504  Volume: 349
  Hydrophobic surface: 432.951  Hydrophilic surface: 130.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1

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Ions/Tautomers related molecules


MMs01182230
COMGENEX-ZINC06687773