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CHEMDIV-ZINC00137417

 MMsINC code: MMs00834413
Type: Neutral
Formula: C22H27N4+
SMILES:   [NH+]1(CCN(CC1)c1nnc(c2c1cccc2)-c1cc(C)c(cc1)C)CC
InChI:   InChI=1/C22H26N4/c1-4-25-11-13-26(14-12-25)22-20-8-6-5-7-19(20)21(23-24-22)18-10-9-16(2)17(3)15-18/h5-10,15H,4,11-14H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=135.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.486 g/mol  logS: -5.92868  SlogP: 2.63844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606876  Sterimol/B1: 3.31393  Sterimol/B2: 3.31396  Sterimol/B3: 4.5962
  Sterimol/B4: 6.43654  Sterimol/L: 19.5754 
 
 Surface and Volume Properties
  Accessible surface: 642.174  Positive charged surface: 433.44  Negative charged surface: 198.39  Volume: 367
  Hydrophobic surface: 548.955  Hydrophilic surface: 93.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs00834414
CHEMDIV-ZINC00137417