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ACDBLOCKS-ZINC04234780

 MMsINC code: MMs00002040
Type: Neutral
Formula: C9H20N2
SMILES:   N1CCCC1CN(CC)CC
InChI:   InChI=1/C9H20N2/c1-3-11(4-2)8-9-6-5-7-10-9/h9-10H,3-8H2,1-2H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.273 g/mol  logS: -0.46217  SlogP: 1.0802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153202  Sterimol/B1: 2.17592  Sterimol/B2: 2.87654  Sterimol/B3: 3.64171
  Sterimol/B4: 5.77011  Sterimol/L: 11.4081 
 
 Surface and Volume Properties
  Accessible surface: 386.5  Positive charged surface: 317.449  Negative charged surface: 69.0505  Volume: 184.75
  Hydrophobic surface: 321.798  Hydrophilic surface: 64.702
 
 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


MMs00002041
ACDBLOCKS-ZINC04234780