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ASINEX-ZINC06677783

 MMsINC code: MMs00442158
Type: Neutral
Formula: C11H24N2
SMILES:   N1CCCCC1CCN(CC)CC
InChI:   InChI=1/C11H24N2/c1-3-13(4-2)10-8-11-7-5-6-9-12-11/h11-12H,3-10H2,1-2H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.2197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.327 g/mol  logS: -0.86571  SlogP: 1.8604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727413  Sterimol/B1: 2.44274  Sterimol/B2: 2.72167  Sterimol/B3: 3.35115
  Sterimol/B4: 6.22982  Sterimol/L: 13.023 
 
 Surface and Volume Properties
  Accessible surface: 444.628  Positive charged surface: 371.37  Negative charged surface: 73.2584  Volume: 220.5
  Hydrophobic surface: 383.63  Hydrophilic surface: 60.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00442159
ASINEX-ZINC06677783