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COMGENEX-ZINC06690508

 MMsINC code: MMs01185925
Type: Neutral
Formula: C23H26FN3O2
SMILES:   Fc1ccc(cc1)C(=O)N(Cc1nccn1Cc1cc(ccc1C)C)CCOC
InChI:   InChI=1/C23H26FN3O2/c1-17-4-5-18(2)20(14-17)15-26-11-10-25-22(26)16-27(12-13-29-3)23(28)19-6-8-21(24)9-7-19/h4-11,14H,12-13,15-16H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.478 g/mol  logS: -4.67633  SlogP: 4.50894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209675  Sterimol/B1: 2.56415  Sterimol/B2: 2.83841  Sterimol/B3: 8.07164
  Sterimol/B4: 8.07581  Sterimol/L: 16.1903 
 
 Surface and Volume Properties
  Accessible surface: 668.145  Positive charged surface: 445.365  Negative charged surface: 222.78  Volume: 387.125
  Hydrophobic surface: 616.824  Hydrophilic surface: 51.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.