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ACROSORGANICS-ZINC01718835

 MMsINC code: MMs00011620
Type: Neutral
Formula: C8H20N2
SMILES:   N(CCNCC)(CC)CC
InChI:   InChI=1/C8H20N2/c1-4-9-7-8-10(5-2)6-3/h9H,4-8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.262 g/mol  logS: -0.237  SlogP: 0.9377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799476  Sterimol/B1: 2.9201  Sterimol/B2: 3.08594  Sterimol/B3: 3.95677
  Sterimol/B4: 4.8226  Sterimol/L: 12.2071 
 
 Surface and Volume Properties
  Accessible surface: 401.165  Positive charged surface: 327.079  Negative charged surface: 74.086  Volume: 179.375
  Hydrophobic surface: 313.527  Hydrophilic surface: 87.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00011621
ACROSORGANICS-ZINC01718835