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ASINEX-ZINC04161998

 MMsINC code: MMs00313086
Type: Ionized
Formula: C22H37N5O2S+2
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCC[NH+](C)C)NCCC[NH+](C)C
InChI:   InChI=1/C22H35N5O2S/c1-25(2)11-6-10-23-22(30)27(13-7-12-26(3)4)16-18-14-17-8-9-19(29-5)15-20(17)24-21(18)28/h8-9,14-15H,6-7,10-13,16H2,1-5H3,(H,23,30)(H,24,28)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.637 g/mol  logS: -3.78708  SlogP: -0.7236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118761  Sterimol/B1: 4.81245  Sterimol/B2: 4.86753  Sterimol/B3: 4.93032
  Sterimol/B4: 7.37519  Sterimol/L: 20.3741 
 
 Surface and Volume Properties
  Accessible surface: 780.242  Positive charged surface: 643.472  Negative charged surface: 136.77  Volume: 455.25
  Hydrophobic surface: 558.835  Hydrophilic surface: 221.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs00313085
ASINEX-ZINC04161998