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COMGENEX-ZINC06712256

 MMsINC code: MMs01191769
Type: Neutral
Formula: C23H28FN3O3
SMILES:   Fc1cc(ccc1)C(=O)N(Cc1cc(NC(=O)C2CC2)ccc1N(C)C)CCOC
InChI:   InChI=1/C23H28FN3O3/c1-26(2)21-10-9-20(25-22(28)16-7-8-16)14-18(21)15-27(11-12-30-3)23(29)17-5-4-6-19(24)13-17/h4-6,9-10,13-14,16H,7-8,11-12,15H2,1-3H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.493 g/mol  logS: -4.0689  SlogP: 3.7954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12138  Sterimol/B1: 2.18929  Sterimol/B2: 2.83601  Sterimol/B3: 6.75557
  Sterimol/B4: 8.77968  Sterimol/L: 18.3177 
 
 Surface and Volume Properties
  Accessible surface: 678.764  Positive charged surface: 497.396  Negative charged surface: 181.368  Volume: 405
  Hydrophobic surface: 578.394  Hydrophilic surface: 100.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.