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COMGENEX-ZINC06689524

 MMsINC code: MMs01184653
Type: Neutral
Formula: C25H27F2N3O
SMILES:   Fc1cc(ccc1F)Cn1ccnc1CN(C(=O)c1ccc(cc1)C)C1CCCCC1
InChI:   InChI=1/C25H27F2N3O/c1-18-7-10-20(11-8-18)25(31)30(21-5-3-2-4-6-21)17-24-28-13-14-29(24)16-19-9-12-22(26)23(27)15-19/h7-15,21H,2-6,16-17H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=353.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.507 g/mol  logS: -5.82589  SlogP: 6.02592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145223  Sterimol/B1: 3.18698  Sterimol/B2: 4.68737  Sterimol/B3: 5.69425
  Sterimol/B4: 6.34223  Sterimol/L: 17.9604 
 
 Surface and Volume Properties
  Accessible surface: 655.123  Positive charged surface: 391.411  Negative charged surface: 263.712  Volume: 401.75
  Hydrophobic surface: 593.452  Hydrophilic surface: 61.671
 
 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.