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CHEMBLOCK-ZINC04342936

 MMsINC code: MMs00547710
Type: Neutral
Formula: C10H20N2
SMILES:   NC1C2C(N(CC1)C)CCCC2
InChI:   InChI=1/C10H20N2/c1-12-7-6-9(11)8-4-2-3-5-10(8)12/h8-10H,2-7,11H2,1H3/t8-,9+,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.2607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.284 g/mol  logS: -0.8761  SlogP: 1.208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152159  Sterimol/B1: 2.00715  Sterimol/B2: 2.8644  Sterimol/B3: 2.87145
  Sterimol/B4: 7.65674  Sterimol/L: 9.82295 
 
 Surface and Volume Properties
  Accessible surface: 366.095  Positive charged surface: 320.825  Negative charged surface: 45.2704  Volume: 189
  Hydrophobic surface: 312.586  Hydrophilic surface: 53.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00547711
CHEMBLOCK-ZINC04342936