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NIH-ZINC04035486

 MMsINC code: MMs02527817
Type: Ionized
Formula: C28H33N4O4+
SMILES:   O(C)c1ccccc1NC(=O)C[NH+]1CCN(CC1)CC(=O)Nc1ccc(OCc2ccccc2)cc1
InChI:   InChI=1/C28H32N4O4/c1-35-26-10-6-5-9-25(26)30-28(34)20-32-17-15-31(16-18-32)19-27(33)29-23-11-13-24(14-12-23)36-21-22-7-3-2-4-8-22/h2-14H,15-21H2,1H3,(H,29,33)(H,30,34)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.596 g/mol  logS: -5.37229  SlogP: 2.3183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339156  Sterimol/B1: 2.39956  Sterimol/B2: 4.19084  Sterimol/B3: 6.88531
  Sterimol/B4: 7.87313  Sterimol/L: 26.5138 
 
 Surface and Volume Properties
  Accessible surface: 886.383  Positive charged surface: 615.47  Negative charged surface: 270.913  Volume: 491
  Hydrophobic surface: 778.262  Hydrophilic surface: 108.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Parent related molecule:


MMs02527816
NIH-ZINC04035486