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PUBCHEM-ZINC05836651

 MMsINC code: MMs03408365
Type: Neutral
Formula: C16H20N2O
SMILES:   O(CCC)c1cc2c([nH]cc2C=2CCNCC=2)cc1
InChI:   InChI=1/C16H20N2O/c1-2-9-19-13-3-4-16-14(10-13)15(11-18-16)12-5-7-17-8-6-12/h3-5,10-11,17-18H,2,6-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.349 g/mol  logS: -2.54081  SlogP: 3.3334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517112  Sterimol/B1: 3.03915  Sterimol/B2: 3.29395  Sterimol/B3: 3.6297
  Sterimol/B4: 6.80065  Sterimol/L: 15.549 
 
 Surface and Volume Properties
  Accessible surface: 529.44  Positive charged surface: 390.2  Negative charged surface: 134.39  Volume: 265.875
  Hydrophobic surface: 401.877  Hydrophilic surface: 127.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03408366
PUBCHEM-ZINC05836651