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PUBCHEM-ZINC04568849

 MMsINC code: MMs03135786
Type: Ionized
Formula: C22H30N5O2+
SMILES:   O=C(N(Cc1ccccc1)CCC(=O)NCC[NH+]1CCCC1)c1ncc(nc1)C
InChI:   InChI=1/C22H29N5O2/c1-18-15-25-20(16-24-18)22(29)27(17-19-7-3-2-4-8-19)13-9-21(28)23-10-14-26-11-5-6-12-26/h2-4,7-8,15-16H,5-6,9-14,17H2,1H3,(H,23,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.515 g/mol  logS: -1.62332  SlogP: 0.87882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648132  Sterimol/B1: 2.24184  Sterimol/B2: 2.86888  Sterimol/B3: 4.48821
  Sterimol/B4: 12.8336  Sterimol/L: 17.5159 
 
 Surface and Volume Properties
  Accessible surface: 715.716  Positive charged surface: 528.487  Negative charged surface: 187.229  Volume: 409.625
  Hydrophobic surface: 608.622  Hydrophilic surface: 107.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs03135785
PUBCHEM-ZINC04568849