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COMGENEX-ZINC04892344

 MMsINC code: MMs01166411
Type: Neutral
Formula: C24H28FN3O3
SMILES:   Fc1ccc(-n2nc(cc2C(=O)NCCCCCC)-c2ccc(OC)cc2OC)cc1
InChI:   InChI=1/C24H28FN3O3/c1-4-5-6-7-14-26-24(29)22-16-21(20-13-12-19(30-2)15-23(20)31-3)27-28(22)18-10-8-17(25)9-11-18/h8-13,15-16H,4-7,14H2,1-3H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.504 g/mol  logS: -6.7034  SlogP: 5.0057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168341  Sterimol/B1: 2.90481  Sterimol/B2: 2.96005  Sterimol/B3: 5.1329
  Sterimol/B4: 11.5276  Sterimol/L: 19.8446 
 
 Surface and Volume Properties
  Accessible surface: 766.151  Positive charged surface: 541.121  Negative charged surface: 225.03  Volume: 418.625
  Hydrophobic surface: 684.855  Hydrophilic surface: 81.296
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.