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IBS-ZINC02427923

 MMsINC code: MMs01860778
Type: Ionized
Formula: C22H26N5O4+
SMILES:   O(C)c1cc2[nH]c(C(OC)=O)c(NC(=O)C[NH+]3CCN(CC3)c3ncccc3)c2cc1
InChI:   InChI=1/C22H25N5O4/c1-30-15-6-7-16-17(13-15)24-21(22(29)31-2)20(16)25-19(28)14-26-9-11-27(12-10-26)18-5-3-4-8-23-18/h3-8,13,24H,9-12,14H2,1-2H3,(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.481 g/mol  logS: -3.25911  SlogP: 0.7017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395137  Sterimol/B1: 2.10586  Sterimol/B2: 3.72517  Sterimol/B3: 3.87775
  Sterimol/B4: 12.072  Sterimol/L: 19.3707 
 
 Surface and Volume Properties
  Accessible surface: 730.183  Positive charged surface: 558.474  Negative charged surface: 165.025  Volume: 402.625
  Hydrophobic surface: 591.507  Hydrophilic surface: 138.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs01860777
IBS-ZINC02427923