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PUBCHEM-ZINC06255760

 MMsINC code: MMs03641194
Type: Ionized
Formula: C22H29N2O2+
SMILES:   OC(=O)C1[NH+](CCC1)C(c1ccc(cc1C)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H28N2O2/c1-15-7-12-19(16(2)14-15)21(24-13-5-6-20(24)22(25)26)17-8-10-18(11-9-17)23(3)4/h7-12,14,20-21H,5-6,13H2,1-4H3,(H,25,26)/p+1/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.486 g/mol  logS: -4.42331  SlogP: 2.68624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205256  Sterimol/B1: 2.25608  Sterimol/B2: 3.24842  Sterimol/B3: 5.61562
  Sterimol/B4: 10.9066  Sterimol/L: 14.997 
 
 Surface and Volume Properties
  Accessible surface: 628.271  Positive charged surface: 452.745  Negative charged surface: 175.526  Volume: 373.875
  Hydrophobic surface: 550.457  Hydrophilic surface: 77.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Parent related molecule:


MMs03641193
PUBCHEM-ZINC06255760