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FDA-ZINC03813082

 MMsINC code: MMs01725945
Type: Neutral
Formula: C22H28NO3+
SMILES:   O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1CCC[N+](C1)(CC)C
InChI:   InChI=1/C22H28NO3/c1-3-23(2)16-10-15-20(17-23)26-21(24)22(25,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,25H,3,10,15-17H2,1-2H3/q+1/t20-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.47 g/mol  logS: -3.97907  SlogP: 3.4061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152674  Sterimol/B1: 2.67986  Sterimol/B2: 4.98211  Sterimol/B3: 5.58439
  Sterimol/B4: 5.73567  Sterimol/L: 15.3178 
 
 Surface and Volume Properties
  Accessible surface: 601.178  Positive charged surface: 402.24  Negative charged surface: 198.938  Volume: 360.375
  Hydrophobic surface: 528.318  Hydrophilic surface: 72.86
 
 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.