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COMGENEX-ZINC06712296

 MMsINC code: MMs01191789
Type: Neutral
Formula: C26H25FN2O2
SMILES:   Fc1cc(ccc1)Cn1c2c(cc1C(=O)NC(C)c1ccccc1)c(OCC)ccc2
InChI:   InChI=1/C26H25FN2O2/c1-3-31-25-14-8-13-23-22(25)16-24(29(23)17-19-9-7-12-21(27)15-19)26(30)28-18(2)20-10-5-4-6-11-20/h4-16,18H,3,17H2,1-2H3,(H,28,30)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.496 g/mol  logS: -6.40342  SlogP: 6.0803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10383  Sterimol/B1: 2.62509  Sterimol/B2: 4.14615  Sterimol/B3: 4.31241
  Sterimol/B4: 8.90107  Sterimol/L: 18.3054 
 
 Surface and Volume Properties
  Accessible surface: 685.773  Positive charged surface: 384.4  Negative charged surface: 295.984  Volume: 408.5
  Hydrophobic surface: 594.682  Hydrophilic surface: 91.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.