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ALFAAESAR-ZINC00001798

 MMsINC code: MMs00019194
Type: Tautomer
Formula: C10H14N2
SMILES:   n1cc(ccc1)C1N(CCC1)C
InChI:   InChI=1/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.236 g/mol  logS: -0.55057  SlogP: 1.9438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219877  Sterimol/B1: 2.22819  Sterimol/B2: 3.20856  Sterimol/B3: 3.74347
  Sterimol/B4: 5.62188  Sterimol/L: 10.7772 
 
 Surface and Volume Properties
  Accessible surface: 363.713  Positive charged surface: 296.219  Negative charged surface: 67.4945  Volume: 178.125
  Hydrophobic surface: 348.599  Hydrophilic surface: 15.114
 
 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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Parent related molecule:


MMs00019193
ALFAAESAR-ZINC00001798