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NIH-ZINC04118694

 MMsINC code: MMs02532475
Type: Ionized
Formula: C28H38N4O3+2
SMILES:   O(CCCC(=O)NCCC[NH+]1CC[NH+](CC1)Cc1ccccc1)C1=CC(=O)N(c2c1ccc
c2)C
InChI:   InChI=1/C28H36N4O3/c1-30-25-12-6-5-11-24(25)26(21-28(30)34)35-20-7-13-27(33)29-14-8-15-31-16-18-32(19-17-31)22-23-9-3-2-4-10-23/h2-6,9-12,21H,7-8,13-20,22H2,1H3,(H,29,33)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.637 g/mol  logS: -4.31738  SlogP: 0.557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258299  Sterimol/B1: 2.91706  Sterimol/B2: 4.10061  Sterimol/B3: 5.29658
  Sterimol/B4: 6.38223  Sterimol/L: 25.4561 
 
 Surface and Volume Properties
  Accessible surface: 863.201  Positive charged surface: 639.699  Negative charged surface: 223.502  Volume: 496.375
  Hydrophobic surface: 730.801  Hydrophilic surface: 132.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:


MMs02532474
NIH-ZINC04118694