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NIH-ZINC06530380

 MMsINC code: MMs02538931
Type: Ionized
Formula: C26H32FN4O4+
SMILES:   Fc1ccc(NC(=O)N(CC2=Cc3c(NC2=O)cc2OCCOc2c3)CCC[NH+](CC)CC)cc1
InChI:   InChI=1/C26H31FN4O4/c1-3-30(4-2)10-5-11-31(26(33)28-21-8-6-20(27)7-9-21)17-19-14-18-15-23-24(35-13-12-34-23)16-22(18)29-25(19)32/h6-9,14-16H,3-5,10-13,17H2,1-2H3,(H,28,33)(H,29,32)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.564 g/mol  logS: -5.23071  SlogP: 2.7813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744942  Sterimol/B1: 2.30922  Sterimol/B2: 4.67244  Sterimol/B3: 6.27083
  Sterimol/B4: 10.2706  Sterimol/L: 19.1372 
 
 Surface and Volume Properties
  Accessible surface: 812.246  Positive charged surface: 553.613  Negative charged surface: 258.633  Volume: 465.375
  Hydrophobic surface: 641.11  Hydrophilic surface: 171.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02538930
NIH-ZINC06530380