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PUBCHEM-ZINC03010054

 MMsINC code: MMs02979393
Type: Ionized
Formula: C14H22NO2+
SMILES:   O1C(OCC1C[NH2+]C(C)(C)C)c1ccccc1
InChI:   InChI=1/C14H21NO2/c1-14(2,3)15-9-12-10-16-13(17-12)11-7-5-4-6-8-11/h4-8,12-13,15H,9-10H2,1-3H3/p+1/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.335 g/mol  logS: -2.39747  SlogP: 1.558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984952  Sterimol/B1: 2.38159  Sterimol/B2: 3.17956  Sterimol/B3: 4.66714
  Sterimol/B4: 6.57457  Sterimol/L: 14.0006 
 
 Surface and Volume Properties
  Accessible surface: 485.839  Positive charged surface: 344.371  Negative charged surface: 141.468  Volume: 254.25
  Hydrophobic surface: 409.165  Hydrophilic surface: 76.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02979392
PUBCHEM-ZINC03010054