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PUBCHEM-ZINC02694449

 MMsINC code: MMs02910925
Type: Ionized
Formula: C21H38NO2+
SMILES:   O(CC(O)C[NH2+]C(CC(C)(C)C)(C)C)c1ccccc1C(CC)C
InChI:   InChI=1/C21H37NO2/c1-8-16(2)18-11-9-10-12-19(18)24-14-17(23)13-22-21(6,7)15-20(3,4)5/h9-12,16-17,22-23H,8,13-15H2,1-7H3/p+1/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.54 g/mol  logS: -5.41046  SlogP: 3.718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656715  Sterimol/B1: 2.09327  Sterimol/B2: 3.30742  Sterimol/B3: 4.34352
  Sterimol/B4: 8.9802  Sterimol/L: 16.9543 
 
 Surface and Volume Properties
  Accessible surface: 667.824  Positive charged surface: 490.373  Negative charged surface: 177.451  Volume: 389.75
  Hydrophobic surface: 534.798  Hydrophilic surface: 133.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02910924
PUBCHEM-ZINC02694449