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PUBCHEM-ZINC06625879

 MMsINC code: MMs03828045
Type: Neutral
Formula: C10H14N2
SMILES:   n1ccc(cc1)C1NCCC1C
InChI:   InChI=1/C10H14N2/c1-8-2-7-12-10(8)9-3-5-11-6-4-9/h3-6,8,10,12H,2,7H2,1H3/t8-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.236 g/mol  logS: -0.62139  SlogP: 1.8476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144106  Sterimol/B1: 2.28661  Sterimol/B2: 2.50306  Sterimol/B3: 3.70983
  Sterimol/B4: 5.54261  Sterimol/L: 10.2721 
 
 Surface and Volume Properties
  Accessible surface: 361.219  Positive charged surface: 279.871  Negative charged surface: 81.3472  Volume: 176.875
  Hydrophobic surface: 303.62  Hydrophilic surface: 57.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03828046
PUBCHEM-ZINC06625879