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PUBCHEM-ZINC03697506

 MMsINC code: MMs03047112
Type: Ionized
Formula: C26H30N5+
SMILES:   [NH+]1(CC(CCC1)c1nn(c2NCCCCc12)-c1ccc(cc1)C#N)Cc1ccccc1
InChI:   InChI=1/C26H29N5/c27-17-20-11-13-23(14-12-20)31-26-24(10-4-5-15-28-26)25(29-31)22-9-6-16-30(19-22)18-21-7-2-1-3-8-21/h1-3,7-8,11-14,22,28H,4-6,9-10,15-16,18-19H2/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.561 g/mol  logS: -4.84114  SlogP: 3.72105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868971  Sterimol/B1: 2.99834  Sterimol/B2: 6.01993  Sterimol/B3: 6.52584
  Sterimol/B4: 7.64605  Sterimol/L: 19.0276 
 
 Surface and Volume Properties
  Accessible surface: 737.455  Positive charged surface: 500.926  Negative charged surface: 236.529  Volume: 427.625
  Hydrophobic surface: 616.595  Hydrophilic surface: 120.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03047111
PUBCHEM-ZINC03697506