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PUBCHEM-ZINC06117475

 MMsINC code: MMs03546498
Type: Neutral
Formula: C11H13N
SMILES:   NC1C2CC(C1)c1c2cccc1
InChI:   InChI=1/C11H13N/c12-11-6-7-5-10(11)9-4-2-1-3-8(7)9/h1-4,7,10-11H,5-6,12H2/t7-,10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.232 g/mol  logS: -1.59664  SlogP: 1.9885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329495  Sterimol/B1: 3.03406  Sterimol/B2: 3.40246  Sterimol/B3: 4.13889
  Sterimol/B4: 4.44769  Sterimol/L: 9.53654 
 
 Surface and Volume Properties
  Accessible surface: 348.134  Positive charged surface: 243.923  Negative charged surface: 104.211  Volume: 168.5
  Hydrophobic surface: 301.7  Hydrophilic surface: 46.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03546499
PUBCHEM-ZINC06117475