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PUBCHEM-ZINC03727566

 MMsINC code: MMs03059279
Type: Ionized
Formula: C22H31N2O5+
SMILES:   O(C)c1c(OC)cc(cc1OC)C([NH+]1CCNCC1)c1c(OC)cccc1OC
InChI:   InChI=1/C22H30N2O5/c1-25-16-7-6-8-17(26-2)20(16)21(24-11-9-23-10-12-24)15-13-18(27-3)22(29-5)19(14-15)28-4/h6-8,13-14,21,23H,9-12H2,1-5H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.499 g/mol  logS: -3.16752  SlogP: 1.4026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.521251  Sterimol/B1: 2.03924  Sterimol/B2: 4.48086  Sterimol/B3: 6.55834
  Sterimol/B4: 9.8461  Sterimol/L: 13.5365 
 
 Surface and Volume Properties
  Accessible surface: 666.154  Positive charged surface: 588.99  Negative charged surface: 77.1647  Volume: 407.75
  Hydrophobic surface: 608.074  Hydrophilic surface: 58.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs03059278
PUBCHEM-ZINC03727566