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ASINEX-ZINC04967517

 MMsINC code: MMs00416339
Type: Neutral
Formula: C17H24N5+
SMILES:   [NH+]1(CCN(CC1)c1nc(nc(c1)C)N)C(C)c1ccccc1
InChI:   InChI=1/C17H23N5/c1-13-12-16(20-17(18)19-13)22-10-8-21(9-11-22)14(2)15-6-4-3-5-7-15/h3-7,12,14H,8-11H2,1-2H3,(H2,18,19,20)/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.414 g/mol  logS: -3.27987  SlogP: 0.92882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686064  Sterimol/B1: 2.21534  Sterimol/B2: 3.52685  Sterimol/B3: 3.92523
  Sterimol/B4: 7.2922  Sterimol/L: 15.976 
 
 Surface and Volume Properties
  Accessible surface: 574.212  Positive charged surface: 428.711  Negative charged surface: 145.501  Volume: 312.875
  Hydrophobic surface: 429.23  Hydrophilic surface: 144.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs00416340
ASINEX-ZINC04967517