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PUBCHEM-ZINC03606227

 MMsINC code: MMs03020310
Type: Ionized
Formula: C26H34N2O+2
SMILES:   O(CC[NH+](C)C)c1ccc(cc1)C(C(C([NH3+])C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H32N2O/c1-20(27)25(21-10-6-4-7-11-21)26(22-12-8-5-9-13-22)23-14-16-24(17-15-23)29-19-18-28(2)3/h4-17,20,25-26H,18-19,27H2,1-3H3/p+2/t20-,25+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.571 g/mol  logS: -4.68436  SlogP: 2.756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994373  Sterimol/B1: 2.59197  Sterimol/B2: 5.20515  Sterimol/B3: 6.6478
  Sterimol/B4: 7.62962  Sterimol/L: 17.3631 
 
 Surface and Volume Properties
  Accessible surface: 723.634  Positive charged surface: 542.175  Negative charged surface: 181.459  Volume: 433.75
  Hydrophobic surface: 601.682  Hydrophilic surface: 121.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03020309
PUBCHEM-ZINC03606227