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PUBCHEM-ZINC06416876

 MMsINC code: MMs03717919
Type: Ionized
Formula: C23H28N5O+
SMILES:   O=C(Nc1ccc(cc1)C[NH+]1CCC(CC1)c1nccn1Cc1ncccc1)C
InChI:   InChI=1/C23H27N5O/c1-18(29)26-21-7-5-19(6-8-21)16-27-13-9-20(10-14-27)23-25-12-15-28(23)17-22-4-2-3-11-24-22/h2-8,11-12,15,20H,9-10,13-14,16-17H2,1H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.511 g/mol  logS: -2.69043  SlogP: 2.7801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516866  Sterimol/B1: 3.41284  Sterimol/B2: 3.8387  Sterimol/B3: 4.88644
  Sterimol/B4: 5.97301  Sterimol/L: 20.4339 
 
 Surface and Volume Properties
  Accessible surface: 688.073  Positive charged surface: 492.258  Negative charged surface: 195.814  Volume: 403.25
  Hydrophobic surface: 575.962  Hydrophilic surface: 112.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03717918
PUBCHEM-ZINC06416876