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COMGENEX-ZINC06722851

 MMsINC code: MMs01193514
Type: Neutral
Formula: C25H34FN3O2
SMILES:   Fc1cc(ccc1)C(=O)N(Cc1cc(NC(=O)C(C)C)ccc1N(C)C)C(C(C)C)C
InChI:   InChI=1/C25H34FN3O2/c1-16(2)18(5)29(25(31)19-9-8-10-21(26)13-19)15-20-14-22(27-24(30)17(3)4)11-12-23(20)28(6)7/h8-14,16-18H,15H2,1-7H3,(H,27,30)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=248.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.564 g/mol  logS: -5.08626  SlogP: 5.4395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188213  Sterimol/B1: 2.32199  Sterimol/B2: 2.89388  Sterimol/B3: 7.18839
  Sterimol/B4: 8.98469  Sterimol/L: 17.5886 
 
 Surface and Volume Properties
  Accessible surface: 686.651  Positive charged surface: 463.124  Negative charged surface: 223.527  Volume: 427.875
  Hydrophobic surface: 560.917  Hydrophilic surface: 125.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.