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NIH-ZINC04035486

 MMsINC code: MMs02527816
Type: Neutral
Formula: C28H32N4O4
SMILES:   O(C)c1ccccc1NC(=O)CN1CCN(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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.588 g/mol  logS: -5.39668  SlogP: 3.7354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386428  Sterimol/B1: 2.5645  Sterimol/B2: 3.09457  Sterimol/B3: 7.05879
  Sterimol/B4: 9.47429  Sterimol/L: 25.049 
 
 Surface and Volume Properties
  Accessible surface: 854.267  Positive charged surface: 607.168  Negative charged surface: 247.099  Volume: 477.75
  Hydrophobic surface: 765.809  Hydrophilic surface: 88.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules


MMs02527817
NIH-ZINC04035486