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PUBCHEM-ZINC05967014

 MMsINC code: MMs03466817
Type: Neutral
Formula: C17H26ClN6O2+
SMILES:   Cl\C(=C\CN1C2=C(NC1=[N+]1CCN(CC1)CC)N(C)C(=O)N(C)C2=O)\C
InChI:   InChI=1/C17H25ClN6O2/c1-5-22-8-10-23(11-9-22)16-19-14-13(24(16)7-6-12(2)18)15(25)21(4)17(26)20(14)3/h6H,5,7-11H2,1-4H3/p+1/b12-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.888 g/mol  logS: -2.36036  SlogP: 0.54  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748091  Sterimol/B1: 2.34135  Sterimol/B2: 5.56638  Sterimol/B3: 5.78478
  Sterimol/B4: 6.4153  Sterimol/L: 16.4757 
 
 Surface and Volume Properties
  Accessible surface: 624.907  Positive charged surface: 476.642  Negative charged surface: 148.264  Volume: 356.375
  Hydrophobic surface: 509.608  Hydrophilic surface: 115.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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


MMs03466818
PUBCHEM-ZINC05967014