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CHEMBRIDGE-ZINC01216516

 MMsINC code: MMs00689507
Type: Ionized
Formula: C22H25N4O2+
SMILES:   O1CC[NH+](CC1)CCN1c2n(C=C1c1ccc(OC)cc1)c1c(n2)cccc1
InChI:   InChI=1/C22H24N4O2/c1-27-18-8-6-17(7-9-18)21-16-26-20-5-3-2-4-19(20)23-22(26)25(21)11-10-24-12-14-28-15-13-24/h2-9,16H,10-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.468 g/mol  logS: -4.69796  SlogP: 1.7356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086733  Sterimol/B1: 2.30871  Sterimol/B2: 3.15152  Sterimol/B3: 4.38218
  Sterimol/B4: 11.3188  Sterimol/L: 17.3096 
 
 Surface and Volume Properties
  Accessible surface: 670.58  Positive charged surface: 492.066  Negative charged surface: 178.514  Volume: 376.875
  Hydrophobic surface: 592.658  Hydrophilic surface: 77.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00689506
CHEMBRIDGE-ZINC01216516