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CHEMBRIDGE-ZINC01157823

 MMsINC code: MMs00674829
Type: Ionized
Formula: C24H35N3O+2
SMILES:   O(CC)c1ccc(cc1)C[NH+]1CCC([NH+]2CCN(CC2)c2ccccc2)CC1
InChI:   InChI=1/C24H33N3O/c1-2-28-24-10-8-21(9-11-24)20-25-14-12-23(13-15-25)27-18-16-26(17-19-27)22-6-4-3-5-7-22/h3-11,23H,2,12-20H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.564 g/mol  logS: -3.906  SlogP: 1.3041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541233  Sterimol/B1: 2.35454  Sterimol/B2: 3.77478  Sterimol/B3: 3.79045
  Sterimol/B4: 9.14357  Sterimol/L: 20.8125 
 
 Surface and Volume Properties
  Accessible surface: 714.268  Positive charged surface: 543.62  Negative charged surface: 170.648  Volume: 414.375
  Hydrophobic surface: 640.3  Hydrophilic surface: 73.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1
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Parent related molecule:


MMs00674828
CHEMBRIDGE-ZINC01157823