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ASINEX-ZINC03093076

 MMsINC code: MMs00285702
Type: Ionized
Formula: C23H32N3O3+
SMILES:   O=C(N(Cc1ccc([N+](=O)[O-])cc1)C(CCC[NH+](CC)CC)C)c1ccccc1
InChI:   InChI=1/C23H31N3O3/c1-4-24(5-2)17-9-10-19(3)25(23(27)21-11-7-6-8-12-21)18-20-13-15-22(16-14-20)26(28)29/h6-8,11-16,19H,4-5,9-10,17-18H2,1-3H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.527 g/mol  logS: -5.24182  SlogP: 3.597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141136  Sterimol/B1: 2.24671  Sterimol/B2: 4.66263  Sterimol/B3: 6.75073
  Sterimol/B4: 8.81183  Sterimol/L: 17.1937 
 
 Surface and Volume Properties
  Accessible surface: 712.377  Positive charged surface: 438.986  Negative charged surface: 273.392  Volume: 416.125
  Hydrophobic surface: 525.896  Hydrophilic surface: 186.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00285701
ASINEX-ZINC03093076