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NCID-ZINC05045562

 MMsINC code: MMs02431172
Type: Ionized
Formula: C26H34N4O4+2
SMILES:   O=C1N(CC[NH+](CC)CC)C(=O)c2c3c1ccc1c3c(cc2)C(=O)N(CC[NH+](CC
)CC)C1=O
InChI:   InChI=1/C26H32N4O4/c1-5-27(6-2)13-15-29-23(31)17-9-11-19-22-20(12-10-18(21(17)22)24(29)32)26(34)30(25(19)33)16-14-28(7-3)8-4/h9-12H,5-8,13-16H2,1-4H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.582 g/mol  logS: -5.4183  SlogP: -0.1188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358229  Sterimol/B1: 2.44739  Sterimol/B2: 2.75388  Sterimol/B3: 4.59514
  Sterimol/B4: 6.99504  Sterimol/L: 22.4238 
 
 Surface and Volume Properties
  Accessible surface: 772.764  Positive charged surface: 538.01  Negative charged surface: 223.983  Volume: 460.875
  Hydrophobic surface: 543.677  Hydrophilic surface: 229.087
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02431171
NCID-ZINC05045562