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PUBCHEM-ZINC02002650

 MMsINC code: MMs02844456
Type: Ionized
Formula: C12H20NO+
SMILES:   OC(C([NH2+]C(C)C)C)c1ccccc1
InChI:   InChI=1/C12H19NO/c1-9(2)13-10(3)12(14)11-7-5-4-6-8-11/h4-10,12-14H,1-3H3/p+1/t10-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.298 g/mol  logS: -1.88008  SlogP: 1.1758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11562  Sterimol/B1: 2.86094  Sterimol/B2: 2.8683  Sterimol/B3: 4.17027
  Sterimol/B4: 4.47519  Sterimol/L: 13.8662 
 
 Surface and Volume Properties
  Accessible surface: 435.745  Positive charged surface: 298.423  Negative charged surface: 137.322  Volume: 221.125
  Hydrophobic surface: 339.51  Hydrophilic surface: 96.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02844455
PUBCHEM-ZINC02002650