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COMGENEX-ZINC05447757

 MMsINC code: MMs01175890
Type: Tautomer
Formula: C21H26FN5O3
SMILES:   Fc1ccc(NC(=O)CCN(C(=O)c2ncc(nc2)C)CCN2CCOCC2)cc1
InChI:   InChI=1/C21H26FN5O3/c1-16-14-24-19(15-23-16)21(29)27(9-8-26-10-12-30-13-11-26)7-6-20(28)25-18-4-2-17(22)3-5-18/h2-5,14-15H,6-13H2,1H3,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.469 g/mol  logS: -1.73775  SlogP: 1.72732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669445  Sterimol/B1: 2.38765  Sterimol/B2: 2.92886  Sterimol/B3: 4.32865
  Sterimol/B4: 10.4783  Sterimol/L: 18.3843 
 
 Surface and Volume Properties
  Accessible surface: 702.54  Positive charged surface: 508.751  Negative charged surface: 193.789  Volume: 388.5
  Hydrophobic surface: 608.267  Hydrophilic surface: 94.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01175889
COMGENEX-ZINC05447757