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CHEMDIV-ZINC01447664

MMsINC code: MMs00865930

Type: Neutral
Formula: C24H24FN5O
SMILES:   Fc1ccc(-n2cc(c3c2ncnc3NCCN2CCOCC2)-c2ccccc2)cc1
InChI:   InChI=1/C24H24FN5O/c25-19-6-8-20(9-7-19)30-16-21(18-4-2-1-3-5-18)22-23(27-17-28-24(22)30)26-10-11-29-12-14-31-15-13-29/h1-9,16-17H,10-15H2,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=122.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.488 g/mol  logS: -6.55102  SlogP: 3.9707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404993  Sterimol/B1: 2.34833  Sterimol/B2: 3.211  Sterimol/B3: 3.389
  Sterimol/B4: 10.0321  Sterimol/L: 19.9148 
 
 Surface and Volume Properties
  Accessible surface: 698.855  Positive charged surface: 476.959  Negative charged surface: 217.275  Volume: 398.375
  Hydrophobic surface: 614.738  Hydrophilic surface: 84.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00865931
CHEMDIV-ZINC01447664