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PUBCHEM-ZINC01603991

 MMsINC code: MMs02815920
Type: Neutral
Formula: C10H11N
SMILES:   n1(c2c(cccc2)cc1)CC
InChI:   InChI=1/C10H11N/c1-2-11-8-7-9-5-3-4-6-10(9)11/h3-8H,2H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.205 g/mol  logS: -1.896  SlogP: 2.9276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725887  Sterimol/B1: 2.13676  Sterimol/B2: 3.34248  Sterimol/B3: 3.46156
  Sterimol/B4: 5.47536  Sterimol/L: 10.6996 
 
 Surface and Volume Properties
  Accessible surface: 340.203  Positive charged surface: 206.345  Negative charged surface: 129.287  Volume: 160.75
  Hydrophobic surface: 301.564  Hydrophilic surface: 38.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.