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PUBCHEM-ZINC04632540

 MMsINC code: MMs03143695
Type: Neutral
Formula: C12H14N2
SMILES:   n1cc(cc(c1)C#C)C1N(CCC1)C
InChI:   InChI=1/C12H14N2/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2/h1,7-9,12H,4-6H2,2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.258 g/mol  logS: -1.44278  SlogP: 1.92511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166231  Sterimol/B1: 2.0627  Sterimol/B2: 2.29144  Sterimol/B3: 5.22422
  Sterimol/B4: 5.29086  Sterimol/L: 12.8838 
 
 Surface and Volume Properties
  Accessible surface: 414.364  Positive charged surface: 293.21  Negative charged surface: 121.154  Volume: 203.875
  Hydrophobic surface: 399.015  Hydrophilic surface: 15.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03143696
PUBCHEM-ZINC04632540