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COMGENEX-ZINC06770544

 MMsINC code: MMs01203613
Type: Neutral
Formula: C22H26N2O4
SMILES:   O1CC(N(C(=O)Cc2ccccc2)C12CCCCC2)C(=O)NCc1occc1
InChI:   InChI=1/C22H26N2O4/c25-20(14-17-8-3-1-4-9-17)24-19(16-28-22(24)11-5-2-6-12-22)21(26)23-15-18-10-7-13-27-18/h1,3-4,7-10,13,19H,2,5-6,11-12,14-16H2,(H,23,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=224.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -4.99711  SlogP: 3.29267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118597  Sterimol/B1: 2.43051  Sterimol/B2: 3.47482  Sterimol/B3: 4.07818
  Sterimol/B4: 10.2659  Sterimol/L: 16.0524 
 
 Surface and Volume Properties
  Accessible surface: 634.572  Positive charged surface: 409.536  Negative charged surface: 225.036  Volume: 363
  Hydrophobic surface: 580.189  Hydrophilic surface: 54.383
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.