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ASINEX-ZINC05001924

 MMsINC code: MMs00431209
Type: Ionized
Formula: C24H25N6O+
SMILES:   O=C(Nc1c2c(ccc1)cccc2)C[NH+]1CCC(CC1)c1[nH]nc(n1)-c1ccncc1
InChI:   InChI=1/C24H24N6O/c31-22(26-21-7-3-5-17-4-1-2-6-20(17)21)16-30-14-10-19(11-15-30)24-27-23(28-29-24)18-8-12-25-13-9-18/h1-9,12-13,19H,10-11,14-16H2,(H,26,31)(H,27,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.505 g/mol  logS: -5.4525  SlogP: 2.4209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258905  Sterimol/B1: 2.5644  Sterimol/B2: 3.44565  Sterimol/B3: 4.81056
  Sterimol/B4: 6.33935  Sterimol/L: 23.4632 
 
 Surface and Volume Properties
  Accessible surface: 726.378  Positive charged surface: 488.19  Negative charged surface: 227.534  Volume: 406.75
  Hydrophobic surface: 594.666  Hydrophilic surface: 131.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:


MMs00431208
ASINEX-ZINC05001924