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COMGENEX-ZINC06724676

 MMsINC code: MMs01195289
Type: Neutral
Formula: C23H25FN2O2
SMILES:   Fc1cc(ccc1)C(CC(=O)N1CCOCC1)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C23H25FN2O2/c1-2-25-16-21(19-8-3-4-9-22(19)25)20(17-6-5-7-18(24)14-17)15-23(27)26-10-12-28-13-11-26/h3-9,14,16,20H,2,10-13,15H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.463 g/mol  logS: -4.10845  SlogP: 4.4475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245458  Sterimol/B1: 2.48192  Sterimol/B2: 3.55667  Sterimol/B3: 7.29183
  Sterimol/B4: 9.19603  Sterimol/L: 15.7754 
 
 Surface and Volume Properties
  Accessible surface: 654.419  Positive charged surface: 438.448  Negative charged surface: 210.861  Volume: 374
  Hydrophobic surface: 598.04  Hydrophilic surface: 56.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.