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CHEMBLOCK-ZINC01421752

MMsINC code: MMs00518757

Type: Neutral
Formula: C12H13N
SMILES:   n1(cccc1)C(C)c1ccccc1
InChI:   InChI=1/C12H13N/c1-11(13-9-5-6-10-13)12-7-3-2-4-8-12/h2-11H,1H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=47.1752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.243 g/mol  logS: -1.81722  SlogP: 3.1929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262082  Sterimol/B1: 2.05751  Sterimol/B2: 2.13611  Sterimol/B3: 5.08835
  Sterimol/B4: 5.36578  Sterimol/L: 11.3666 
 
 Surface and Volume Properties
  Accessible surface: 389.715  Positive charged surface: 218.286  Negative charged surface: 171.428  Volume: 190.5
  Hydrophobic surface: 343.228  Hydrophilic surface: 46.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: no related molecules available.