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NCID-ZINC05105963

 MMsINC code: MMs02442162
Type: Ionized
Formula: C38H56N4O2+2
SMILES:   OC(C[NH+](CCCC)CCCC)c1cc(nc2c1cccc2)-c1nc2c(cccc2)c(c1)C(O)C
[NH+](CCCC)CCCC
InChI:   InChI=1/C38H54N4O2/c1-5-9-21-41(22-10-6-2)27-37(43)31-25-35(39-33-19-15-13-17-29(31)33)36-26-32(30-18-14-16-20-34(30)40-36)38(44)28-42(23-11-7-3)24-12-8-4/h13-20,25-26,37-38,43-44H,5-12,21-24,27-28H2,1-4H3/p+2/t37-,38-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 600.892 g/mol  logS: -8.39178  SlogP: 5.678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439138  Sterimol/B1: 3.01465  Sterimol/B2: 5.40538  Sterimol/B3: 6.07109
  Sterimol/B4: 8.97966  Sterimol/L: 25.557 
 
 Surface and Volume Properties
  Accessible surface: 1056.24  Positive charged surface: 768.097  Negative charged surface: 278.249  Volume: 656.125
  Hydrophobic surface: 862.391  Hydrophilic surface: 193.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs02442161
NCID-ZINC05105963