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IBS-ZINC04844102

 MMsINC code: MMs01900982
Type: Ionized
Formula: C18H23N4O3+
SMILES:   O1CC[NH+](CC1)CCCN1C=Nc2c([nH]c3c2cc(OC)cc3)C1=O
InChI:   InChI=1/C18H22N4O3/c1-24-13-3-4-15-14(11-13)16-17(20-15)18(23)22(12-19-16)6-2-5-21-7-9-25-10-8-21/h3-4,11-12,20H,2,5-10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.407 g/mol  logS: -2.84169  SlogP: 0.5973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502668  Sterimol/B1: 3.11026  Sterimol/B2: 3.36183  Sterimol/B3: 4.36187
  Sterimol/B4: 5.64156  Sterimol/L: 20.1232 
 
 Surface and Volume Properties
  Accessible surface: 615.845  Positive charged surface: 480.483  Negative charged surface: 129.703  Volume: 329.625
  Hydrophobic surface: 467.842  Hydrophilic surface: 148.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01900981
IBS-ZINC04844102