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PUBCHEM-ZINC06293143

 MMsINC code: MMs03660612
Type: Neutral
Formula: C10H18N2
SMILES:   N1CCCCC1C1NCCC=C1
InChI:   InChI=1/C10H18N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1,5,9-12H,2-4,6-8H2/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.268 g/mol  logS: -0.41515  SlogP: 1.0466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907954  Sterimol/B1: 2.61243  Sterimol/B2: 3.00109  Sterimol/B3: 3.15577
  Sterimol/B4: 4.91102  Sterimol/L: 12.0279 
 
 Surface and Volume Properties
  Accessible surface: 382.378  Positive charged surface: 314.957  Negative charged surface: 67.4211  Volume: 184.125
  Hydrophobic surface: 317.72  Hydrophilic surface: 64.658
 
 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


MMs03660613
PUBCHEM-ZINC06293143