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COMGENEX-ZINC00746847

 MMsINC code: MMs01127199
Type: Neutral
Formula: C24H23FN4O2
SMILES:   Fc1ccccc1C(=O)Nc1cc(C(=O)NCc2cccnc2)c(N2CCCC2)cc1
InChI:   InChI=1/C24H23FN4O2/c25-21-8-2-1-7-19(21)24(31)28-18-9-10-22(29-12-3-4-13-29)20(14-18)23(30)27-16-17-6-5-11-26-15-17/h1-2,5-11,14-15H,3-4,12-13,16H2,(H,27,30)(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.472 g/mol  logS: -4.78553  SlogP: 4.2696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653706  Sterimol/B1: 2.3739  Sterimol/B2: 3.16399  Sterimol/B3: 4.07682
  Sterimol/B4: 11.6554  Sterimol/L: 16.9644 
 
 Surface and Volume Properties
  Accessible surface: 705.946  Positive charged surface: 471.478  Negative charged surface: 234.468  Volume: 395.25
  Hydrophobic surface: 608.27  Hydrophilic surface: 97.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.