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PUBCHEM-ZINC03798021

 MMsINC code: MMs03076507
Type: Neutral
Formula: C10H13N
SMILES:   N1CCc2c(cccc2)C1C
InChI:   InChI=1/C10H13N/c1-8-10-5-3-2-4-9(10)6-7-11-8/h2-5,8,11H,6-7H2,1H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.221 g/mol  logS: -1.63646  SlogP: 1.98877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120404  Sterimol/B1: 2.26064  Sterimol/B2: 2.54466  Sterimol/B3: 3.3703
  Sterimol/B4: 6.48516  Sterimol/L: 9.54646 
 
 Surface and Volume Properties
  Accessible surface: 339.418  Positive charged surface: 234.465  Negative charged surface: 104.953  Volume: 162.625
  Hydrophobic surface: 297.896  Hydrophilic surface: 41.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03076508
PUBCHEM-ZINC03798021