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PUBCHEM-ZINC06411893

 MMsINC code: MMs03715074
Type: Neutral
Formula: C9H24N4
SMILES:   N(CCNC(CC)CN)(CC)CN
InChI:   InChI=1/C9H24N4/c1-3-9(7-10)12-5-6-13(4-2)8-11/h9,12H,3-8,10-11H2,1-2H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.0584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.319 g/mol  logS: 0.80022  SlogP: -0.4486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064754  Sterimol/B1: 2.48444  Sterimol/B2: 2.82155  Sterimol/B3: 3.4005
  Sterimol/B4: 6.29185  Sterimol/L: 13.1098 
 
 Surface and Volume Properties
  Accessible surface: 458.319  Positive charged surface: 393.256  Negative charged surface: 65.0624  Volume: 218.125
  Hydrophobic surface: 281.264  Hydrophilic surface: 177.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs03715075
PUBCHEM-ZINC06411893