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ACDBLOCKS-ZINC04234781

 MMsINC code: MMs00002042
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8641 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: 0.189224  Sterimol/B1: 2.25372  Sterimol/B2: 3.24343  Sterimol/B3: 3.80581
  Sterimol/B4: 6.50197  Sterimol/L: 11.05 
 
 Surface and Volume Properties
  Accessible surface: 390.753  Positive charged surface: 319.026  Negative charged surface: 71.7274  Volume: 186
  Hydrophobic surface: 330.088  Hydrophilic surface: 60.665
 
 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


MMs00002043
ACDBLOCKS-ZINC04234781