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CHEMDIV-ZINC06938465

 MMsINC code: MMs01065475
Type: Ionized
Formula: C22H33N5OS+2
SMILES:   S(C)c1nc(CCC)c(cn1)C(=O)Nc1ccc(cc1)C[NH+]1CC[NH+](CC1)CC
InChI:   InChI=1/C22H31N5OS/c1-4-6-20-19(15-23-22(25-20)29-3)21(28)24-18-9-7-17(8-10-18)16-27-13-11-26(5-2)12-14-27/h7-10,15H,4-6,11-14,16H2,1-3H3,(H,24,28)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.606 g/mol  logS: -5.10786  SlogP: 0.97297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350141  Sterimol/B1: 2.19099  Sterimol/B2: 3.04593  Sterimol/B3: 4.33537
  Sterimol/B4: 8.9979  Sterimol/L: 22.2105 
 
 Surface and Volume Properties
  Accessible surface: 762.376  Positive charged surface: 553.119  Negative charged surface: 209.257  Volume: 429
  Hydrophobic surface: 573.271  Hydrophilic surface: 189.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01065474
CHEMDIV-ZINC06938465