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COMGENEX-ZINC06688922

 MMsINC code: MMs01183985
Type: Ionized
Formula: C23H29N4O2S+
SMILES:   s1cccc1C(=O)N(Cc1nccn1Cc1ccc(cc1)C)CC[NH+]1CCOCC1
InChI:   InChI=1/C23H28N4O2S/c1-19-4-6-20(7-5-19)17-26-9-8-24-22(26)18-27(23(28)21-3-2-16-30-21)11-10-25-12-14-29-15-13-25/h2-9,16H,10-15,17-18H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.577 g/mol  logS: -3.73644  SlogP: 2.39162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11172  Sterimol/B1: 3.42508  Sterimol/B2: 3.87574  Sterimol/B3: 4.21532
  Sterimol/B4: 7.70992  Sterimol/L: 16.7818 
 
 Surface and Volume Properties
  Accessible surface: 649.372  Positive charged surface: 473.016  Negative charged surface: 176.356  Volume: 422.125
  Hydrophobic surface: 583.838  Hydrophilic surface: 65.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs01183984
COMGENEX-ZINC06688922