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ASINEX-ZINC04911611

 MMsINC code: MMs00403864
Type: Ionized
Formula: C20H27N6O3+
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(O)C)N1CC[NH+](CC1)Cc1ccccc1)C
InChI:   InChI=1/C20H26N6O3/c1-14(27)12-26-16-17(23(2)20(29)22-18(16)28)21-19(26)25-10-8-24(9-11-25)13-15-6-4-3-5-7-15/h3-7,14,27H,8-13H2,1-2H3,(H,22,28,29)/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.475 g/mol  logS: -3.23838  SlogP: 0.0014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631857  Sterimol/B1: 2.2468  Sterimol/B2: 3.17611  Sterimol/B3: 4.14349
  Sterimol/B4: 8.38023  Sterimol/L: 18.5096 
 
 Surface and Volume Properties
  Accessible surface: 636.324  Positive charged surface: 455.902  Negative charged surface: 180.421  Volume: 381.875
  Hydrophobic surface: 432.84  Hydrophilic surface: 203.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00403863
ASINEX-ZINC04911611