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ACROSORGANICS-ZINC02034345

 MMsINC code: MMs00012510
Type: Neutral
Formula: C8H11N
SMILES:   N(C)c1ccc(cc1)C
InChI:   InChI=1/C8H11N/c1-7-3-5-8(9-2)6-4-7/h3-6,9H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.183 g/mol  logS: -1.65526  SlogP: 2.03672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254291  Sterimol/B1: 2.37587  Sterimol/B2: 2.51223  Sterimol/B3: 3.28388
  Sterimol/B4: 4.33051  Sterimol/L: 11.0333 
 
 Surface and Volume Properties
  Accessible surface: 325.04  Positive charged surface: 227.19  Negative charged surface: 97.8506  Volume: 138.75
  Hydrophobic surface: 301.393  Hydrophilic surface: 23.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: no related molecules available.