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CHEMBRIDGE-ZINC04079154

 MMsINC code: MMs00761342
Type: Neutral
Formula: C13H18N2O2
SMILES:   OC(=O)c1cc(N)c(N2CCCCCC2)cc1
InChI:   InChI=1/C13H18N2O2/c14-11-9-10(13(16)17)5-6-12(11)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,14H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.299 g/mol  logS: -1.95849  SlogP: 2.3474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125829  Sterimol/B1: 2.40786  Sterimol/B2: 3.6975  Sterimol/B3: 4.05052
  Sterimol/B4: 5.709  Sterimol/L: 13.9625 
 
 Surface and Volume Properties
  Accessible surface: 438.584  Positive charged surface: 310.863  Negative charged surface: 127.72  Volume: 232.25
  Hydrophobic surface: 292.761  Hydrophilic surface: 145.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00761343
CHEMBRIDGE-ZINC04079154