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COMGENEX-ZINC06722115

 MMsINC code: MMs01192771
Type: Neutral
Formula: C24H32FN3O3
SMILES:   Fc1cc(ccc1)C(=O)Nc1cc(CN(C(C(C)C)C)C(=O)COC)c(N(C)C)cc1
InChI:   InChI=1/C24H32FN3O3/c1-16(2)17(3)28(23(29)15-31-6)14-19-13-21(10-11-22(19)27(4)5)26-24(30)18-8-7-9-20(25)12-18/h7-13,16-17H,14-15H2,1-6H3,(H,26,30)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=228.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.536 g/mol  logS: -4.818  SlogP: 4.4299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10584  Sterimol/B1: 2.50345  Sterimol/B2: 2.95061  Sterimol/B3: 5.96902
  Sterimol/B4: 8.96557  Sterimol/L: 19.0102 
 
 Surface and Volume Properties
  Accessible surface: 688.208  Positive charged surface: 474.427  Negative charged surface: 213.781  Volume: 420.25
  Hydrophobic surface: 586.578  Hydrophilic surface: 101.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.