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PUBCHEM-ZINC05966541

 MMsINC code: MMs03466341
Type: Neutral
Formula: C17H28ClN6O2+
SMILES:   Cl\C(=C\C[n+]1c2c([nH]c1NCCN(CC)CC)N(C)C(=O)N(C)C2=O)\C
InChI:   InChI=1/C17H27ClN6O2/c1-6-23(7-2)11-9-19-16-20-14-13(24(16)10-8-12(3)18)15(25)22(5)17(26)21(14)4/h8H,6-7,9-11H2,1-5H3,(H,19,20,25)/p+1/b12-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.85243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.904 g/mol  logS: -2.95846  SlogP: 2.2156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545208  Sterimol/B1: 2.67706  Sterimol/B2: 4.92714  Sterimol/B3: 5.98093
  Sterimol/B4: 6.50671  Sterimol/L: 16.346 
 
 Surface and Volume Properties
  Accessible surface: 665.855  Positive charged surface: 479.297  Negative charged surface: 186.558  Volume: 369.875
  Hydrophobic surface: 505.029  Hydrophilic surface: 160.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 4
  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


MMs03466342
PUBCHEM-ZINC05966541