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FDA-ZINC03830579

 MMsINC code: MMs01726477
Type: Neutral
Formula: C22H26NO3+
SMILES:   O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1C2CC[N+](C1)(CC2)C
InChI:   InChI=1/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1/t17-,20-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.454 g/mol  logS: -3.87703  SlogP: 3.016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162654  Sterimol/B1: 3.07213  Sterimol/B2: 5.12066  Sterimol/B3: 5.20001
  Sterimol/B4: 6.05298  Sterimol/L: 14.6569 
 
 Surface and Volume Properties
  Accessible surface: 597.803  Positive charged surface: 419.249  Negative charged surface: 178.554  Volume: 351.5
  Hydrophobic surface: 528.485  Hydrophilic surface: 69.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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.