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NCID-ZINC04743463

 MMsINC code: MMs02399515
Type: Ionized
Formula: C36H44N4O2+2
SMILES:   O(CC[NH+](CC)CC)c1ccc(cc1)\C=C(/C#N)\c1ccc(cc1)/C(=C\c1ccc(O
CC[NH+](CC)CC)cc1)/C#N
InChI:   InChI=1/C36H42N4O2/c1-5-39(6-2)21-23-41-35-17-9-29(10-18-35)25-33(27-37)31-13-15-32(16-14-31)34(28-38)26-30-11-19-36(20-12-30)42-24-22-40(7-3)8-4/h9-20,25-26H,5-8,21-24H2,1-4H3/p+2/b33-25+,34-26+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 564.774 g/mol  logS: -7.80996  SlogP: 4.42197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185911  Sterimol/B1: 2.32077  Sterimol/B2: 2.54421  Sterimol/B3: 5.94792
  Sterimol/B4: 7.76495  Sterimol/L: 31.8865 
 
 Surface and Volume Properties
  Accessible surface: 1034.58  Positive charged surface: 701.431  Negative charged surface: 333.154  Volume: 612.375
  Hydrophobic surface: 789.906  Hydrophilic surface: 244.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02399514
NCID-ZINC04743463