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COMGENEX-ZINC06711315

 MMsINC code: MMs01191349
Type: Neutral
Formula: C24H25F2N3O
SMILES:   Fc1cccc(F)c1Cn1c2c(CCCC2)c(C)c1C(=O)NCCc1ncccc1
InChI:   InChI=1/C24H25F2N3O/c1-16-18-8-2-3-11-22(18)29(15-19-20(25)9-6-10-21(19)26)23(16)24(30)28-14-12-17-7-4-5-13-27-17/h4-7,9-10,13H,2-3,8,11-12,14-15H2,1H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.48 g/mol  logS: -4.35245  SlogP: 4.63563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854228  Sterimol/B1: 2.27445  Sterimol/B2: 3.05301  Sterimol/B3: 4.85711
  Sterimol/B4: 9.96071  Sterimol/L: 18.3326 
 
 Surface and Volume Properties
  Accessible surface: 656.204  Positive charged surface: 440.972  Negative charged surface: 215.232  Volume: 389.5
  Hydrophobic surface: 606.139  Hydrophilic surface: 50.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.