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PUBCHEM-ZINC05138858

 MMsINC code: MMs03210865
Type: Neutral
Formula: C15H19NO
SMILES:   O(CCCCCC)c1cc2ncccc2cc1
InChI:   InChI=1/C15H19NO/c1-2-3-4-5-11-17-14-9-8-13-7-6-10-16-15(13)12-14/h6-10,12H,2-5,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.323 g/mol  logS: -4.09844  SlogP: 4.1939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124654  Sterimol/B1: 2.37591  Sterimol/B2: 2.3764  Sterimol/B3: 3.73571
  Sterimol/B4: 4.13771  Sterimol/L: 18.3571 
 
 Surface and Volume Properties
  Accessible surface: 505.944  Positive charged surface: 358.114  Negative charged surface: 142.422  Volume: 249.375
  Hydrophobic surface: 455.905  Hydrophilic surface: 50.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.