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COMGENEX-ZINC06724023

 MMsINC code: MMs01194769
Type: Neutral
Formula: C24H28FN3O
SMILES:   Fc1ccc(cc1)C(=O)N(Cc1nccn1Cc1c(cc(cc1C)C)C)C(C)C
InChI:   InChI=1/C24H28FN3O/c1-16(2)28(24(29)20-6-8-21(25)9-7-20)15-23-26-10-11-27(23)14-22-18(4)12-17(3)13-19(22)5/h6-13,16H,14-15H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=408.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.506 g/mol  logS: -5.66203  SlogP: 5.57936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12506  Sterimol/B1: 3.63464  Sterimol/B2: 3.6609  Sterimol/B3: 4.65656
  Sterimol/B4: 6.89766  Sterimol/L: 15.5911 
 
 Surface and Volume Properties
  Accessible surface: 622.279  Positive charged surface: 392.377  Negative charged surface: 229.902  Volume: 387.375
  Hydrophobic surface: 544.567  Hydrophilic surface: 77.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.