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CHEMDIV-ZINC00271509

 MMsINC code: MMs00849008
Type: Tautomer
Formula: C12H18N2
SMILES:   n1(cccc1)C1CC2N(C(C1)CC2)C
InChI:   InChI=1/C12H18N2/c1-13-10-4-5-11(13)9-12(8-10)14-6-2-3-7-14/h2-3,6-7,10-12H,4-5,8-9H2,1H3/t10-,11+,12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=260.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.29 g/mol  logS: -0.72476  SlogP: 2.3813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.412028  Sterimol/B1: 2.51962  Sterimol/B2: 3.54889  Sterimol/B3: 3.76314
  Sterimol/B4: 5.09842  Sterimol/L: 10.311 
 
 Surface and Volume Properties
  Accessible surface: 370.827  Positive charged surface: 281.104  Negative charged surface: 89.7228  Volume: 197
  Hydrophobic surface: 345.145  Hydrophilic surface: 25.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00849007
CHEMDIV-ZINC00271509