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PUBCHEM-ZINC05157906

 MMsINC code: MMs03214252
Type: Neutral
Formula: C22H26NO3+
SMILES:   O1C2C34C(C([N+](CC3)(CC=C)CC=C)Cc3c4c1c(O)cc3)C=CC2O
InChI:   InChI=1/C22H25NO3/c1-3-10-23(11-4-2)12-9-22-15-6-8-18(25)21(22)26-20-17(24)7-5-14(19(20)22)13-16(15)23/h3-8,15-16,18,21,25H,1-2,9-13H2/p+1/t15-,16+,18-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.454 g/mol  logS: -2.50935  SlogP: 2.45507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293627  Sterimol/B1: 2.19294  Sterimol/B2: 2.94249  Sterimol/B3: 6.04895
  Sterimol/B4: 7.89962  Sterimol/L: 12.5282 
 
 Surface and Volume Properties
  Accessible surface: 538.76  Positive charged surface: 367.622  Negative charged surface: 171.138  Volume: 337.5
  Hydrophobic surface: 332.363  Hydrophilic surface: 206.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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.