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CHEMBRIDGE-ZINC04855625

 MMsINC code: MMs00803422
Type: Ionized
Formula: C21H25N4O+
SMILES:   O1CC[NH+](CC1)Cc1nn(-c2ccccc2C)c(N)c1-c1ccccc1
InChI:   InChI=1/C21H24N4O/c1-16-7-5-6-10-19(16)25-21(22)20(17-8-3-2-4-9-17)18(23-25)15-24-11-13-26-14-12-24/h2-10H,11-15,22H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.458 g/mol  logS: -4.44924  SlogP: 2.11142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111299  Sterimol/B1: 2.48453  Sterimol/B2: 3.6066  Sterimol/B3: 3.92662
  Sterimol/B4: 8.21393  Sterimol/L: 15.6245 
 
 Surface and Volume Properties
  Accessible surface: 610.117  Positive charged surface: 429.94  Negative charged surface: 180.178  Volume: 358.625
  Hydrophobic surface: 536.956  Hydrophilic surface: 73.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00803421
CHEMBRIDGE-ZINC04855625