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PUBCHEM-ZINC03737930

 MMsINC code: MMs03065008
Type: Ionized
Formula: C26H28N3O+
SMILES:   O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1ccc(N(C)C)cc1
InChI:   InChI=1/C26H27N3O/c1-29(2)20-10-8-19(9-11-20)25-26-22(14-15-27-25)23-16-21(12-13-24(23)28-26)30-17-18-6-4-3-5-7-18/h3-13,16,25,27-28H,14-15,17H2,1-2H3/p+1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.53 g/mol  logS: -5.24127  SlogP: 4.38367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502562  Sterimol/B1: 3.18877  Sterimol/B2: 3.20187  Sterimol/B3: 4.61065
  Sterimol/B4: 7.71961  Sterimol/L: 22.1872 
 
 Surface and Volume Properties
  Accessible surface: 736.245  Positive charged surface: 527.821  Negative charged surface: 203.299  Volume: 415.25
  Hydrophobic surface: 673.112  Hydrophilic surface: 63.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03065007
PUBCHEM-ZINC03737930