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COMGENEX-ZINC06723996

 MMsINC code: MMs01194736
Type: Neutral
Formula: C25H28FN3O
SMILES:   Fc1ccc(cc1)Cn1ccnc1CN(C(=O)c1ccc(cc1)C)C1CCCCC1
InChI:   InChI=1/C25H28FN3O/c1-19-7-11-21(12-8-19)25(30)29(23-5-3-2-4-6-23)18-24-27-15-16-28(24)17-20-9-13-22(26)14-10-20/h7-16,23H,2-6,17-18H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=351.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.517 g/mol  logS: -5.53091  SlogP: 5.88682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143586  Sterimol/B1: 3.17031  Sterimol/B2: 4.68189  Sterimol/B3: 5.70448
  Sterimol/B4: 6.34495  Sterimol/L: 17.9546 
 
 Surface and Volume Properties
  Accessible surface: 649.224  Positive charged surface: 401.156  Negative charged surface: 248.069  Volume: 397.875
  Hydrophobic surface: 587.554  Hydrophilic surface: 61.67
 
 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.