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PUBCHEM-ZINC05852984

 MMsINC code: MMs03417917
Type: Neutral
Formula: C12H29N3
SMILES:   N(CCCNCC)(CCCNCC)CC
InChI:   InChI=1/C12H29N3/c1-4-13-9-7-11-15(6-3)12-8-10-14-5-2/h13-14H,4-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.868991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.385 g/mol  logS: -0.40748  SlogP: 1.3075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427237  Sterimol/B1: 2.78128  Sterimol/B2: 3.0963  Sterimol/B3: 3.56625
  Sterimol/B4: 7.93618  Sterimol/L: 17.5463 
 
 Surface and Volume Properties
  Accessible surface: 552.09  Positive charged surface: 466.996  Negative charged surface: 85.0948  Volume: 260.625
  Hydrophobic surface: 446.002  Hydrophilic surface: 106.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs03417918
PUBCHEM-ZINC05852984