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CHEMDIV-ZINC04731123

 MMsINC code: MMs00945386
Type: Neutral
Formula: C22H31N5O3
SMILES:   O=C1N(C=Nc2c1cccc2)CC(=O)NCC(=O)NCCCN1CCCCC1CC
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)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.522 g/mol  logS: -3.70967  SlogP: 1.6892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201758  Sterimol/B1: 2.54929  Sterimol/B2: 3.68968  Sterimol/B3: 3.76616
  Sterimol/B4: 7.44493  Sterimol/L: 23.7858 
 
 Surface and Volume Properties
  Accessible surface: 753.689  Positive charged surface: 545.062  Negative charged surface: 208.627  Volume: 409.375
  Hydrophobic surface: 562.082  Hydrophilic surface: 191.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00945387
CHEMDIV-ZINC04731123