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COMGENEX-ZINC06723397

 MMsINC code: MMs01194091
Type: Neutral
Formula: C22H29F3N4O
SMILES:   FC(F)(F)c1cc(ccc1)Cn1ccnc1CN(C(=O)NCCC)C1CCCCC1
InChI:   InChI=1/C22H29F3N4O/c1-2-11-27-21(30)29(19-9-4-3-5-10-19)16-20-26-12-13-28(20)15-17-7-6-8-18(14-17)22(23,24)25/h6-8,12-14,19H,2-5,9-11,15-16H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.495 g/mol  logS: -4.42086  SlogP: 6.0488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244312  Sterimol/B1: 2.55915  Sterimol/B2: 4.5491  Sterimol/B3: 5.73945
  Sterimol/B4: 10.3906  Sterimol/L: 15.839 
 
 Surface and Volume Properties
  Accessible surface: 684.596  Positive charged surface: 435.169  Negative charged surface: 249.427  Volume: 399.125
  Hydrophobic surface: 515.28  Hydrophilic surface: 169.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.