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ASINEX-ZINC04849908

 MMsINC code: MMs00380672
Type: Ionized
Formula: C25H33N6+
SMILES:   [NH+]1(CCN(CC1)C(c1ccc(cc1)C)c1nnnn1C1CCCC1)Cc1ccccc1
InChI:   InChI=1/C25H32N6/c1-20-11-13-22(14-12-20)24(25-26-27-28-31(25)23-9-5-6-10-23)30-17-15-29(16-18-30)19-21-7-3-2-4-8-21/h2-4,7-8,11-14,23-24H,5-6,9-10,15-19H2,1H3/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.581 g/mol  logS: -3.92072  SlogP: 3.04412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879742  Sterimol/B1: 2.36885  Sterimol/B2: 3.81702  Sterimol/B3: 5.17974
  Sterimol/B4: 11.3375  Sterimol/L: 17.6735 
 
 Surface and Volume Properties
  Accessible surface: 732.733  Positive charged surface: 500.425  Negative charged surface: 198.86  Volume: 437.125
  Hydrophobic surface: 688.122  Hydrophilic surface: 44.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00380670
ASINEX-ZINC04849908