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COMGENEX-ZINC06834020

MMsINC code: MMs01213238

Type: Neutral
Formula: C17H25FN2O3
SMILES:   Fc1cc(ccc1)C(=O)\N=C(/OCCOC)\NCCCCCC
InChI:   InChI=1/C17H25FN2O3/c1-3-4-5-6-10-19-17(23-12-11-22-2)20-16(21)14-8-7-9-15(18)13-14/h7-9,13H,3-6,10-12H2,1-2H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=21.5852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.396 g/mol  logS: -4.60217  SlogP: 3.1548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722889  Sterimol/B1: 3.56833  Sterimol/B2: 4.41647  Sterimol/B3: 5.66633
  Sterimol/B4: 9.13196  Sterimol/L: 16.4643 
 
 Surface and Volume Properties
  Accessible surface: 662.323  Positive charged surface: 486.966  Negative charged surface: 175.357  Volume: 326.375
  Hydrophobic surface: 579.187  Hydrophilic surface: 83.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.