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PUBCHEM-ZINC05632384

 MMsINC code: MMs03329987
Type: Ionized
Formula: C21H38NO2+
SMILES:   O(CC(O)C[NH2+]C(CC(C)(C)C)(C)C)c1ccccc1C(C)(C)C
InChI:   InChI=1/C21H37NO2/c1-19(2,3)15-21(7,8)22-13-16(23)14-24-18-12-10-9-11-17(18)20(4,5)6/h9-12,16,22-23H,13-15H2,1-8H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.54 g/mol  logS: -5.41046  SlogP: 3.502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616299  Sterimol/B1: 2.761  Sterimol/B2: 3.08791  Sterimol/B3: 4.21029
  Sterimol/B4: 7.50849  Sterimol/L: 17.4144 
 
 Surface and Volume Properties
  Accessible surface: 647.51  Positive charged surface: 463.675  Negative charged surface: 183.835  Volume: 386
  Hydrophobic surface: 511.313  Hydrophilic surface: 136.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03329986
PUBCHEM-ZINC05632384