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COMGENEX-ZINC06683179

 MMsINC code: MMs01181347
Type: Neutral
Formula: C23H25NO5
SMILES:   O1CCOC1CN(C(=O)C1CCc2c(C1)cccc2)Cc1cc2OCOc2cc1
InChI:   InChI=1/C23H25NO5/c25-23(19-7-6-17-3-1-2-4-18(17)12-19)24(14-22-26-9-10-27-22)13-16-5-8-20-21(11-16)29-15-28-20/h1-5,8,11,19,22H,6-7,9-10,12-15H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.455 g/mol  logS: -3.97991  SlogP: 3.18824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800062  Sterimol/B1: 3.24302  Sterimol/B2: 3.36394  Sterimol/B3: 4.41825
  Sterimol/B4: 8.90859  Sterimol/L: 17.2034 
 
 Surface and Volume Properties
  Accessible surface: 635.101  Positive charged surface: 448.582  Negative charged surface: 186.519  Volume: 375.25
  Hydrophobic surface: 552.54  Hydrophilic surface: 82.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.