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CHEMDIV-ZINC04101248

 MMsINC code: MMs00926125
Type: Neutral
Formula: C13H20N2O
SMILES:   O=C(NC1CCCCCC1)Cn1cccc1
InChI:   InChI=1/C13H20N2O/c16-13(11-15-9-5-6-10-15)14-12-7-3-1-2-4-8-12/h5-6,9-10,12H,1-4,7-8,11H2,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.316 g/mol  logS: -1.88104  SlogP: 2.5935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943587  Sterimol/B1: 2.84619  Sterimol/B2: 3.40644  Sterimol/B3: 3.41372
  Sterimol/B4: 5.0672  Sterimol/L: 14.061 
 
 Surface and Volume Properties
  Accessible surface: 467.342  Positive charged surface: 327.965  Negative charged surface: 139.378  Volume: 236.5
  Hydrophobic surface: 402.167  Hydrophilic surface: 65.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.