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COMGENEX-ZINC06765807

 MMsINC code: MMs01201332
Type: Ionized
Formula: C21H26N5OS+
SMILES:   s1cccc1-c1nc(NCCC(=O)N2CC[NH+](CC2)CC)c2c(n1)cccc2
InChI:   InChI=1/C21H25N5OS/c1-2-25-11-13-26(14-12-25)19(27)9-10-22-20-16-6-3-4-7-17(16)23-21(24-20)18-8-5-15-28-18/h3-8,15H,2,9-14H2,1H3,(H,22,23,24)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.539 g/mol  logS: -4.8484  SlogP: 1.9073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243153  Sterimol/B1: 2.87513  Sterimol/B2: 4.19798  Sterimol/B3: 5.72497
  Sterimol/B4: 8.05654  Sterimol/L: 19.3616 
 
 Surface and Volume Properties
  Accessible surface: 709.059  Positive charged surface: 471.465  Negative charged surface: 231.389  Volume: 387.875
  Hydrophobic surface: 581.569  Hydrophilic surface: 127.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01201331
COMGENEX-ZINC06765807