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CHEMBLOCK-ZINC04577241

 MMsINC code: MMs00558600
Type: Neutral
Formula: C10H20N2
SMILES:   N12C(CCCC1)C(CCC2)CN
InChI:   InChI=1/C10H20N2/c11-8-9-4-3-7-12-6-2-1-5-10(9)12/h9-10H,1-8,11H2/t9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.284 g/mol  logS: -0.56265  SlogP: 1.2096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210783  Sterimol/B1: 2.70742  Sterimol/B2: 2.95646  Sterimol/B3: 3.55433
  Sterimol/B4: 5.27586  Sterimol/L: 10.277 
 
 Surface and Volume Properties
  Accessible surface: 369.342  Positive charged surface: 316.851  Negative charged surface: 52.4918  Volume: 187.125
  Hydrophobic surface: 311.918  Hydrophilic surface: 57.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00558601
CHEMBLOCK-ZINC04577241