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CHEMDIV-ZINC03633921

 MMsINC code: MMs00912334
Type: Ionized
Formula: C34H34N3O2+
SMILES:   O(C)c1ccc(cc1)C1N(NC\2=C1C[NH+](C/C/2=C\c1ccc(OC)cc1)Cc1cccc
c1)c1ccccc1
InChI:   InChI=1/C34H33N3O2/c1-38-30-17-13-25(14-18-30)21-28-23-36(22-26-9-5-3-6-10-26)24-32-33(28)35-37(29-11-7-4-8-12-29)34(32)27-15-19-31(39-2)20-16-27/h3-21,34-35H,22-24H2,1-2H3/p+1/b28-21+/t34-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.665 g/mol  logS: -7.44465  SlogP: 5.568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121379  Sterimol/B1: 2.97146  Sterimol/B2: 5.00075  Sterimol/B3: 6.30165
  Sterimol/B4: 7.92632  Sterimol/L: 19.0736 
 
 Surface and Volume Properties
  Accessible surface: 851.957  Positive charged surface: 596.962  Negative charged surface: 254.995  Volume: 534.875
  Hydrophobic surface: 809.244  Hydrophilic surface: 42.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs00912333
CHEMDIV-ZINC03633921