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PUBCHEM-ZINC06562317

 MMsINC code: MMs03796282
Type: Neutral
Formula: C13H20N2O
SMILES:   OC(CCCN(\C=C\C)C)c1cccnc1
InChI:   InChI=1/C13H20N2O/c1-3-9-15(2)10-5-7-13(16)12-6-4-8-14-11-12/h3-4,6,8-9,11,13,16H,5,7,10H2,1-2H3/b9-3+/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.316 g/mol  logS: -0.47912  SlogP: 2.4561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410617  Sterimol/B1: 2.34198  Sterimol/B2: 3.04024  Sterimol/B3: 3.30037
  Sterimol/B4: 5.54669  Sterimol/L: 16.5914 
 
 Surface and Volume Properties
  Accessible surface: 492.693  Positive charged surface: 367.924  Negative charged surface: 124.769  Volume: 242.375
  Hydrophobic surface: 418.26  Hydrophilic surface: 74.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.