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COMGENEX-ZINC06740095

 MMsINC code: MMs01198940
Type: Neutral
Formula: C25H27FN4O
SMILES:   Fc1cc(ccc1)-c1nc(cc(n1)N1CCN(CC1)C(=O)C(CC)c1ccccc1)C
InChI:   InChI=1/C25H27FN4O/c1-3-22(19-8-5-4-6-9-19)25(31)30-14-12-29(13-15-30)23-16-18(2)27-24(28-23)20-10-7-11-21(26)17-20/h4-11,16-17,22H,3,12-15H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.516 g/mol  logS: -6.58222  SlogP: 4.43352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681535  Sterimol/B1: 2.17072  Sterimol/B2: 4.15192  Sterimol/B3: 6.73492
  Sterimol/B4: 7.60173  Sterimol/L: 19.1335 
 
 Surface and Volume Properties
  Accessible surface: 710.249  Positive charged surface: 448.727  Negative charged surface: 256.929  Volume: 411.25
  Hydrophobic surface: 636.831  Hydrophilic surface: 73.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.