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PUBCHEM-ZINC05842219

 MMsINC code: MMs03411397
Type: Neutral
Formula: C10H20N2
SMILES:   N1CCCCC1C1NCCCC1
InChI:   InChI=1/C10H20N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h9-12H,1-8H2/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.47414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.284 g/mol  logS: -0.63272  SlogP: 1.2706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985004  Sterimol/B1: 2.5504  Sterimol/B2: 2.59372  Sterimol/B3: 3.07337
  Sterimol/B4: 4.9003  Sterimol/L: 12.152 
 
 Surface and Volume Properties
  Accessible surface: 383.137  Positive charged surface: 335.199  Negative charged surface: 47.9378  Volume: 191.875
  Hydrophobic surface: 352.095  Hydrophilic surface: 31.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03411398
PUBCHEM-ZINC05842219