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PUBCHEM-ZINC05511507

MMsINC code: MMs03292229

Type: Ionized
Formula: C17H25N2O2+
SMILES:   O(C(=O)CCCCCC)c1cc2c([nH]cc2CC[NH3+])cc1
InChI:   InChI=1/C17H24N2O2/c1-2-3-4-5-6-17(20)21-14-7-8-16-15(11-14)13(9-10-18)12-19-16/h7-8,11-12,19H,2-6,9-10,18H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=28.9963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.399 g/mol  logS: -3.99295  SlogP: 2.82807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228233  Sterimol/B1: 2.57928  Sterimol/B2: 3.39492  Sterimol/B3: 4.57118
  Sterimol/B4: 6.84537  Sterimol/L: 18.7435 
 
 Surface and Volume Properties
  Accessible surface: 605.502  Positive charged surface: 461.34  Negative charged surface: 139.973  Volume: 309
  Hydrophobic surface: 425.577  Hydrophilic surface: 179.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs03292228
PUBCHEM-ZINC05511507