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PUBCHEM-ZINC05650973

 MMsINC code: MMs03337268
Type: Neutral
Formula: C20H26NO3+
SMILES:   O1C2C34C(C([N+](CC3)(C)C)Cc3c4c1c(OCC)cc3)C=CC2O
InChI:   InChI=1/C20H26NO3/c1-4-23-16-8-5-12-11-14-13-6-7-15(22)19-20(13,9-10-21(14,2)3)17(12)18(16)24-19/h5-8,13-15,19,22H,4,9-11H2,1-3H3/q+1/t13-,14+,15-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.432 g/mol  logS: -2.25643  SlogP: 2.03577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174742  Sterimol/B1: 3.3332  Sterimol/B2: 3.67315  Sterimol/B3: 4.85369
  Sterimol/B4: 6.03853  Sterimol/L: 14.7335 
 
 Surface and Volume Properties
  Accessible surface: 525.42  Positive charged surface: 425.558  Negative charged surface: 99.8627  Volume: 316.75
  Hydrophobic surface: 392.921  Hydrophilic surface: 132.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.