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COMGENEX-ZINC06689262

 MMsINC code: MMs01184368
Type: Neutral
Formula: C23H26FN3O
SMILES:   Fc1cc(ccc1)C(=O)N(Cc1nccn1Cc1c(cc(cc1C)C)C)CC
InChI:   InChI=1/C23H26FN3O/c1-5-26(23(28)19-7-6-8-20(24)13-19)15-22-25-9-10-27(22)14-21-17(3)11-16(2)12-18(21)4/h6-13H,5,14-15H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.479 g/mol  logS: -5.33482  SlogP: 5.19086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143739  Sterimol/B1: 2.30423  Sterimol/B2: 2.84711  Sterimol/B3: 6.10418
  Sterimol/B4: 7.95296  Sterimol/L: 17.0073 
 
 Surface and Volume Properties
  Accessible surface: 646.498  Positive charged surface: 393.817  Negative charged surface: 252.681  Volume: 382.125
  Hydrophobic surface: 574.875  Hydrophilic surface: 71.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.