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CHEMDIV-ZINC04731122

 MMsINC code: MMs00945385
Type: Ionized
Formula: C22H32N5O3+
SMILES:   O=C1N(C=Nc2c1cccc2)CC(=O)NCC(=O)NCCC[NH+]1CCCCC1CC
InChI:   InChI=1/C22H31N5O3/c1-2-17-8-5-6-12-26(17)13-7-11-23-20(28)14-24-21(29)15-27-16-25-19-10-4-3-9-18(19)22(27)30/h3-4,9-10,16-17H,2,5-8,11-15H2,1H3,(H,23,28)(H,24,29)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.53 g/mol  logS: -3.68528  SlogP: 0.2721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313414  Sterimol/B1: 2.12299  Sterimol/B2: 2.48737  Sterimol/B3: 5.34044
  Sterimol/B4: 6.88233  Sterimol/L: 23.3042 
 
 Surface and Volume Properties
  Accessible surface: 748.928  Positive charged surface: 542.788  Negative charged surface: 206.14  Volume: 417.125
  Hydrophobic surface: 544.834  Hydrophilic surface: 204.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00945384
CHEMDIV-ZINC04731122