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COMGENEX-ZINC06712378

 MMsINC code: MMs01191836
Type: Neutral
Formula: C25H34FN3O2
SMILES:   Fc1ccc(cc1)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)19-8-10-21(26)11-9-19)15-20-14-22(27-24(30)17(3)4)12-13-23(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)=246.427 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: 0.194588  Sterimol/B1: 2.42201  Sterimol/B2: 2.79252  Sterimol/B3: 7.09956
  Sterimol/B4: 8.92261  Sterimol/L: 17.5915 
 
 Surface and Volume Properties
  Accessible surface: 680.89  Positive charged surface: 456.657  Negative charged surface: 224.233  Volume: 428.625
  Hydrophobic surface: 553.645  Hydrophilic surface: 127.245
 
 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.