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CHEMBRIDGE-ZINC03000884

 MMsINC code: MMs00749623
Type: Neutral
Formula: C16H20N2O
SMILES:   O(CCCn1ccnc1)c1c(cccc1C)CC=C
InChI:   InChI=1/C16H20N2O/c1-3-6-15-8-4-7-14(2)16(15)19-12-5-10-18-11-9-17-13-18/h3-4,7-9,11,13H,1,5-6,10,12H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.349 g/mol  logS: -3.24823  SlogP: 3.65549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664771  Sterimol/B1: 2.41121  Sterimol/B2: 2.56549  Sterimol/B3: 4.08764
  Sterimol/B4: 8.85762  Sterimol/L: 15.2059 
 
 Surface and Volume Properties
  Accessible surface: 533.716  Positive charged surface: 370.286  Negative charged surface: 163.43  Volume: 277.625
  Hydrophobic surface: 449.021  Hydrophilic surface: 84.695
 
 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.