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PUBCHEM-ZINC03639264

 MMsINC code: MMs03030780
Type: Neutral
Formula: C24H30NO3+
SMILES:   O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1CC2[N+](C(C1)CC2)(CC)C
InChI:   InChI=1/C24H30NO3/c1-3-25(2)20-14-15-21(25)17-22(16-20)28-23(26)24(27,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,20-22,27H,3,14-17H2,1-2H3/q+1/t20-,21+,22+,25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.508 g/mol  logS: -4.53145  SlogP: 3.9371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151601  Sterimol/B1: 2.82971  Sterimol/B2: 4.9413  Sterimol/B3: 5.67798
  Sterimol/B4: 5.98782  Sterimol/L: 15.1134 
 
 Surface and Volume Properties
  Accessible surface: 622.208  Positive charged surface: 408.355  Negative charged surface: 213.854  Volume: 380.375
  Hydrophobic surface: 556.31  Hydrophilic surface: 65.898
 
 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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Ions/Tautomers related molecules: no related molecules available.