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NCID-ZINC01656168

 MMsINC code: MMs02294696
Type: Ionized
Formula: C13H20NO+
SMILES:   O=C(C([NH2+]C(C)C)(C)C)c1ccccc1
InChI:   InChI=1/C13H19NO/c1-10(2)14-13(3,4)12(15)11-8-6-5-7-9-11/h5-10,14H,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.309 g/mol  logS: -2.74118  SlogP: 1.6197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.319985  Sterimol/B1: 2.30657  Sterimol/B2: 2.56907  Sterimol/B3: 5.18886
  Sterimol/B4: 6.23731  Sterimol/L: 11.1756 
 
 Surface and Volume Properties
  Accessible surface: 436.969  Positive charged surface: 275.151  Negative charged surface: 161.818  Volume: 233.625
  Hydrophobic surface: 342.583  Hydrophilic surface: 94.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02294695
NCID-ZINC01656168