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NCID-ZINC05599490

 MMsINC code: MMs02478829
Type: Neutral
Formula: C22H34NO3+
SMILES:   O(C(=O)C(C(O)C1CCC=CC1)c1ccccc1)CC[N+](CC)(CC)C
InChI:   InChI=1/C22H34NO3/c1-4-23(3,5-2)16-17-26-22(25)20(18-12-8-6-9-13-18)21(24)19-14-10-7-11-15-19/h6-10,12-13,19-21,24H,4-5,11,14-17H2,1-3H3/q+1/t19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.518 g/mol  logS: -2.93208  SlogP: 3.517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117108  Sterimol/B1: 2.44798  Sterimol/B2: 3.38973  Sterimol/B3: 4.92049
  Sterimol/B4: 8.81863  Sterimol/L: 17.0946 
 
 Surface and Volume Properties
  Accessible surface: 634.606  Positive charged surface: 453.235  Negative charged surface: 181.371  Volume: 381.375
  Hydrophobic surface: 490.716  Hydrophilic surface: 143.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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.