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PUBCHEM-ZINC05599390

 MMsINC code: MMs03319416
Type: Ionized
Formula: C29H34NO2+
SMILES:   O(CC[NH+]1CCCC1)c1ccc(cc1)C(=O)C(C(CC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C29H33NO2/c1-2-27(23-11-5-3-6-12-23)28(24-13-7-4-8-14-24)29(31)25-15-17-26(18-16-25)32-22-21-30-19-9-10-20-30/h3-8,11-18,27-28H,2,9-10,19-22H2,1H3/p+1/t27-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.596 g/mol  logS: -6.72979  SlogP: 4.9044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747812  Sterimol/B1: 3.08304  Sterimol/B2: 4.73718  Sterimol/B3: 4.90924
  Sterimol/B4: 8.54487  Sterimol/L: 19.3032 
 
 Surface and Volume Properties
  Accessible surface: 752.479  Positive charged surface: 534.656  Negative charged surface: 217.823  Volume: 462.75
  Hydrophobic surface: 685.364  Hydrophilic surface: 67.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03319415
PUBCHEM-ZINC05599390