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ASINEX-ZINC04212297

 MMsINC code: MMs00317821
Type: Ionized
Formula: C20H27N6O3+
SMILES:   OC1CC[NH+](CC1)C(C1=Cc2c(NC1=O)c(ccc2)C)c1nnnn1CCOC
InChI:   InChI=1/C20H26N6O3/c1-13-4-3-5-14-12-16(20(28)21-17(13)14)18(25-8-6-15(27)7-9-25)19-22-23-24-26(19)10-11-29-2/h3-5,12,15,18,27H,6-11H2,1-2H3,(H,21,28)/p+1/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.475 g/mol  logS: -2.19554  SlogP: 0.10622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160879  Sterimol/B1: 4.47476  Sterimol/B2: 4.72006  Sterimol/B3: 6.66802
  Sterimol/B4: 7.193  Sterimol/L: 14.9137 
 
 Surface and Volume Properties
  Accessible surface: 668.61  Positive charged surface: 456.084  Negative charged surface: 178.661  Volume: 383.125
  Hydrophobic surface: 532.019  Hydrophilic surface: 136.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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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MMs00317820
ASINEX-ZINC04212297