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COMGENEX-ZINC06833329

 MMsINC code: MMs01212622
Type: Neutral
Formula: C21H28N2O5
SMILES:   O1CC(N(C(=O)c2c(OC)cccc2OC)C12CCCCC2)C(=O)NC1CC1
InChI:   InChI=1/C21H28N2O5/c1-26-16-7-6-8-17(27-2)18(16)20(25)23-15(19(24)22-14-9-10-14)13-28-21(23)11-4-3-5-12-21/h6-8,14-15H,3-5,9-13H2,1-2H3,(H,22,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=245.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.464 g/mol  logS: -4.06931  SlogP: 2.4838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299793  Sterimol/B1: 2.39428  Sterimol/B2: 2.8447  Sterimol/B3: 7.13963
  Sterimol/B4: 8.21622  Sterimol/L: 13.5628 
 
 Surface and Volume Properties
  Accessible surface: 583.702  Positive charged surface: 466.596  Negative charged surface: 117.105  Volume: 369.125
  Hydrophobic surface: 515.222  Hydrophilic surface: 68.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.