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PUBCHEM-ZINC06007933

 MMsINC code: MMs03486278
Type: Ionized
Formula: C21H34NO2+
SMILES:   O(CC(O)C[NH2+]C(C)c1ccccc1)C1C(C2CC1(CC2)C)(C)C
InChI:   InChI=1/C21H33NO2/c1-15(16-8-6-5-7-9-16)22-13-18(23)14-24-19-20(2,3)17-10-11-21(19,4)12-17/h5-9,15,17-19,22-23H,10-14H2,1-4H3/p+1/t15-,17-,18+,19+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.508 g/mol  logS: -3.54448  SlogP: 2.9988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741416  Sterimol/B1: 2.36621  Sterimol/B2: 3.37258  Sterimol/B3: 4.60982
  Sterimol/B4: 7.06749  Sterimol/L: 18.5396 
 
 Surface and Volume Properties
  Accessible surface: 632.455  Positive charged surface: 454.984  Negative charged surface: 177.471  Volume: 368.375
  Hydrophobic surface: 534.588  Hydrophilic surface: 97.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs03486277
PUBCHEM-ZINC06007933