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PUBCHEM-ZINC05932542

 MMsINC code: MMs03450481
Type: Neutral
Formula: C22H27N4O2+
SMILES:   O1CCCC1CN1CN(c2[n+](c3c([nH]2)cc(OC)cc3)C1)Cc1ccccc1
InChI:   InChI=1/C22H26N4O2/c1-27-18-9-10-21-20(12-18)23-22-25(13-17-6-3-2-4-7-17)15-24(16-26(21)22)14-19-8-5-11-28-19/h2-4,6-7,9-10,12,19H,5,8,11,13-16H2,1H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -4.17438  SlogP: 3.413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054003  Sterimol/B1: 3.27046  Sterimol/B2: 3.44097  Sterimol/B3: 3.61847
  Sterimol/B4: 10.3651  Sterimol/L: 17.8439 
 
 Surface and Volume Properties
  Accessible surface: 664.522  Positive charged surface: 500.058  Negative charged surface: 164.463  Volume: 376.25
  Hydrophobic surface: 595.562  Hydrophilic surface: 68.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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.