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COMGENEX-ZINC06689027

 MMsINC code: MMs01184104
Type: Neutral
Formula: C26H30FN3O
SMILES:   Fc1ccccc1C(=O)N(Cc1nccn1Cc1cc(ccc1C)C)C1CCCCC1
InChI:   InChI=1/C26H30FN3O/c1-19-12-13-20(2)21(16-19)17-29-15-14-28-25(29)18-30(22-8-4-3-5-9-22)26(31)23-10-6-7-11-24(23)27/h6-7,10-16,22H,3-5,8-9,17-18H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=310.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.544 g/mol  logS: -6.00483  SlogP: 6.19524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163002  Sterimol/B1: 2.42774  Sterimol/B2: 2.5242  Sterimol/B3: 6.64587
  Sterimol/B4: 9.08024  Sterimol/L: 15.8367 
 
 Surface and Volume Properties
  Accessible surface: 672.316  Positive charged surface: 430.606  Negative charged surface: 241.71  Volume: 419
  Hydrophobic surface: 626.669  Hydrophilic surface: 45.647
 
 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.