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IFLAB-ZINC04272763

 MMsINC code: MMs02033220
Type: Neutral
Formula: C23H24FN7
SMILES:   Fc1ccc(N2CCN(CC2)c2nc(Nc3ccccc3C)c3c(n2)n(nc3)C)cc1
InChI:   InChI=1/C23H24FN7/c1-16-5-3-4-6-20(16)26-21-19-15-25-29(2)22(19)28-23(27-21)31-13-11-30(12-14-31)18-9-7-17(24)8-10-18/h3-10,15H,11-14H2,1-2H3,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.492 g/mol  logS: -6.01574  SlogP: 4.24022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519162  Sterimol/B1: 2.31017  Sterimol/B2: 4.28074  Sterimol/B3: 4.34277
  Sterimol/B4: 10.1966  Sterimol/L: 17.618 
 
 Surface and Volume Properties
  Accessible surface: 682.174  Positive charged surface: 463.273  Negative charged surface: 213.613  Volume: 393.125
  Hydrophobic surface: 613.376  Hydrophilic surface: 68.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.