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IBS-ZINC02314540

 MMsINC code: MMs01830273
Type: Ionized
Formula: C20H25N4O4+
SMILES:   O1CC[NH+](CC1)C(C(=O)N\N=C\c1cc(O)c(OCC)cc1)c1ccncc1
InChI:   InChI=1/C20H24N4O4/c1-2-28-18-4-3-15(13-17(18)25)14-22-23-20(26)19(16-5-7-21-8-6-16)24-9-11-27-12-10-24/h3-8,13-14,19,25H,2,9-12H2,1H3,(H,23,26)/p+1/b22-14+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.444 g/mol  logS: -2.46063  SlogP: 0.3879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523309  Sterimol/B1: 3.91679  Sterimol/B2: 4.46353  Sterimol/B3: 4.86298
  Sterimol/B4: 6.90481  Sterimol/L: 20.0281 
 
 Surface and Volume Properties
  Accessible surface: 694.476  Positive charged surface: 523.333  Negative charged surface: 171.143  Volume: 373.5
  Hydrophobic surface: 519.215  Hydrophilic surface: 175.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01830272
IBS-ZINC02314540