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PUBCHEM-ZINC06066783

 MMsINC code: MMs03519689
Type: Neutral
Formula: C11H15N
SMILES:   N1C(Cc2c(cccc2)C1C)C
InChI:   InChI=1/C11H15N/c1-8-7-10-5-3-4-6-11(10)9(2)12-8/h3-6,8-9,12H,7H2,1-2H3/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.248 g/mol  logS: -1.96367  SlogP: 2.37727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919944  Sterimol/B1: 2.9115  Sterimol/B2: 3.00349  Sterimol/B3: 3.9641
  Sterimol/B4: 5.48033  Sterimol/L: 11.1319 
 
 Surface and Volume Properties
  Accessible surface: 370.111  Positive charged surface: 247.1  Negative charged surface: 123.011  Volume: 180.25
  Hydrophobic surface: 313.136  Hydrophilic surface: 56.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03519690
PUBCHEM-ZINC06066783