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PUBCHEM-ZINC06855143

 MMsINC code: MMs03874886
Type: Neutral
Formula: C12H25N3
SMILES:   NCCN1CCN(CC1)C1CCCCC1
InChI:   InChI=1/C12H25N3/c13-6-7-14-8-10-15(11-9-14)12-4-2-1-3-5-12/h12H,1-11,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.353 g/mol  logS: -0.69766  SlogP: 0.8954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986316  Sterimol/B1: 2.44347  Sterimol/B2: 3.34333  Sterimol/B3: 4.29001
  Sterimol/B4: 4.87029  Sterimol/L: 14.7422 
 
 Surface and Volume Properties
  Accessible surface: 452.35  Positive charged surface: 400.805  Negative charged surface: 51.545  Volume: 232.375
  Hydrophobic surface: 381.531  Hydrophilic surface: 70.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03874887
PUBCHEM-ZINC06855143