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PUBCHEM-ZINC02029191

 MMsINC code: MMs02858430
Type: Neutral
Formula: C10H22N2
SMILES:   NCCCCCCN1CCCC1
InChI:   InChI=1/C10H22N2/c11-7-3-1-2-4-8-12-9-5-6-10-12/h1-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.7248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.3 g/mol  logS: -0.53925  SlogP: 1.6013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418814  Sterimol/B1: 2.16845  Sterimol/B2: 2.77553  Sterimol/B3: 3.08373
  Sterimol/B4: 4.56953  Sterimol/L: 15.3831 
 
 Surface and Volume Properties
  Accessible surface: 439.109  Positive charged surface: 387.083  Negative charged surface: 52.0259  Volume: 202.375
  Hydrophobic surface: 366.879  Hydrophilic surface: 72.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02858431
PUBCHEM-ZINC02029191