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PUBCHEM-ZINC04472855

 MMsINC code: MMs03124033
Type: Ionized
Formula: C19H28NO+
SMILES:   O(CCCCC[NH2+]C(C)(C)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C19H27NO/c1-19(2,3)20-14-7-4-8-15-21-18-13-9-11-16-10-5-6-12-17(16)18/h5-6,9-13,20H,4,7-8,14-15H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.439 g/mol  logS: -4.64263  SlogP: 3.7508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227847  Sterimol/B1: 2.38424  Sterimol/B2: 4.37549  Sterimol/B3: 4.9216
  Sterimol/B4: 5.77347  Sterimol/L: 19.4718 
 
 Surface and Volume Properties
  Accessible surface: 612.166  Positive charged surface: 423.881  Negative charged surface: 177.464  Volume: 326.125
  Hydrophobic surface: 543.96  Hydrophilic surface: 68.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03124032
PUBCHEM-ZINC04472855