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COMGENEX-ZINC06739862

MMsINC code: MMs01198719

Type: Neutral
Formula: C24H28FN2O3+
SMILES:   Fc1cc(ccc1)C[NH+](Cc1cc(OC)ccc1)Cc1oc(cc1)C(=O)NCCC
InChI:   InChI=1/C24H27FN2O3/c1-3-12-26-24(28)23-11-10-22(30-23)17-27(15-18-6-4-8-20(25)13-18)16-19-7-5-9-21(14-19)29-2/h4-11,13-14H,3,12,15-17H2,1-2H3,(H,26,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=41.5125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.497 g/mol  logS: -5.6927  SlogP: 4.1516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934516  Sterimol/B1: 3.37497  Sterimol/B2: 5.27497  Sterimol/B3: 5.91321
  Sterimol/B4: 8.35144  Sterimol/L: 18.8732 
 
 Surface and Volume Properties
  Accessible surface: 746.311  Positive charged surface: 496.313  Negative charged surface: 249.998  Volume: 413.625
  Hydrophobic surface: 645.72  Hydrophilic surface: 100.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01198720
COMGENEX-ZINC06739862