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CHEMBRIDGE-ZINC03003268

 MMsINC code: MMs00751183
Type: Neutral
Formula: C16H20N2O
SMILES:   O(CCCn1ccnc1)c1ccc(cc1CC=C)C
InChI:   InChI=1/C16H20N2O/c1-3-5-15-12-14(2)6-7-16(15)19-11-4-9-18-10-8-17-13-18/h3,6-8,10,12-13H,1,4-5,9,11H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.349 g/mol  logS: -3.56168  SlogP: 3.65549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514398  Sterimol/B1: 2.8094  Sterimol/B2: 3.42476  Sterimol/B3: 3.63518
  Sterimol/B4: 7.76406  Sterimol/L: 16.4185 
 
 Surface and Volume Properties
  Accessible surface: 546.073  Positive charged surface: 385.702  Negative charged surface: 160.371  Volume: 276.5
  Hydrophobic surface: 462.823  Hydrophilic surface: 83.25
 
 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.