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ACROSORGANICS-ZINC01668339

 MMsINC code: MMs00010463
Type: Neutral
Formula: C13H19N
SMILES:   N1(CCCCC1)CCc1ccccc1
InChI:   InChI=1/C13H19N/c1-3-7-13(8-4-1)9-12-14-10-5-2-6-11-14/h1,3-4,7-8H,2,5-6,9-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.302 g/mol  logS: -2.07195  SlogP: 2.71497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725731  Sterimol/B1: 2.92191  Sterimol/B2: 3.58371  Sterimol/B3: 3.62218
  Sterimol/B4: 3.62465  Sterimol/L: 14.2076 
 
 Surface and Volume Properties
  Accessible surface: 436.799  Positive charged surface: 316.832  Negative charged surface: 119.967  Volume: 215.125
  Hydrophobic surface: 435.839  Hydrophilic surface: 0.95999999999998
 
 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


MMs00010464
ACROSORGANICS-ZINC01668339