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PUBCHEM-ZINC05966246

 MMsINC code: MMs03466054
Type: Neutral
Formula: C12H20N2
SMILES:   N1(CCC(=CC1)C=1CCN(CC=1)C)C
InChI:   InChI=1/C12H20N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3,5H,4,6-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.306 g/mol  logS: -0.47866  SlogP: 1.5102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390828  Sterimol/B1: 2.22197  Sterimol/B2: 3.2215  Sterimol/B3: 3.50542
  Sterimol/B4: 3.59083  Sterimol/L: 13.8113 
 
 Surface and Volume Properties
  Accessible surface: 425.203  Positive charged surface: 378.885  Negative charged surface: 46.3171  Volume: 214.875
  Hydrophobic surface: 379.001  Hydrophilic surface: 46.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03466055
PUBCHEM-ZINC05966246