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CHEMSTAR-ZINC04015346

 MMsINC code: MMs01086851
Type: Neutral
Formula: C13H13N
SMILES:   n1c2c(c3CCCCc3c1)cccc2
InChI:   InChI=1/C13H13N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h3-4,7-9H,1-2,5-6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.254 g/mol  logS: -3.53621  SlogP: 3.11354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428105  Sterimol/B1: 2.47862  Sterimol/B2: 2.91321  Sterimol/B3: 2.98382
  Sterimol/B4: 5.95625  Sterimol/L: 12.0947 
 
 Surface and Volume Properties
  Accessible surface: 381.642  Positive charged surface: 254.535  Negative charged surface: 121.571  Volume: 193.125
  Hydrophobic surface: 360.53  Hydrophilic surface: 21.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.