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PUBCHEM-ZINC03702992

 MMsINC code: MMs03049763
Type: Ionized
Formula: C22H34N2O2S+2
SMILES:   s1c(ccc1CC)C1[NH2+]CCc2c1cc(OCC[NH+](CC)CC)c(OC)c2
InChI:   InChI=1/C22H32N2O2S/c1-5-17-8-9-21(27-17)22-18-15-20(26-13-12-24(6-2)7-3)19(25-4)14-16(18)10-11-23-22/h8-9,14-15,22-23H,5-7,10-13H2,1-4H3/p+2/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.592 g/mol  logS: -4.00327  SlogP: 1.92694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973182  Sterimol/B1: 2.25867  Sterimol/B2: 2.45974  Sterimol/B3: 5.86318
  Sterimol/B4: 10.5741  Sterimol/L: 16.0985 
 
 Surface and Volume Properties
  Accessible surface: 700.51  Positive charged surface: 569.627  Negative charged surface: 130.883  Volume: 412
  Hydrophobic surface: 582.175  Hydrophilic surface: 118.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs03049762
PUBCHEM-ZINC03702992