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NCID-ZINC05759564

 MMsINC code: MMs02495491
Type: Ionized
Formula: C28H42N2O2+2
SMILES:   O=C(C([NH3+])CCCCCCCCCCCCC([NH3+])C(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H40N2O2/c29-25(27(31)23-17-11-9-12-18-23)21-15-7-5-3-1-2-4-6-8-16-22-26(30)28(32)24-19-13-10-14-20-24/h9-14,17-20,25-26H,1-8,15-16,21-22,29-30H2/p+2/t25-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.656 g/mol  logS: -8.05182  SlogP: 4.6544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265968  Sterimol/B1: 2.43456  Sterimol/B2: 2.47289  Sterimol/B3: 5.30829
  Sterimol/B4: 7.30461  Sterimol/L: 27.2256 
 
 Surface and Volume Properties
  Accessible surface: 888.074  Positive charged surface: 640.646  Negative charged surface: 247.428  Volume: 485.875
  Hydrophobic surface: 713.567  Hydrophilic surface: 174.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs02495490
NCID-ZINC05759564