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PUBCHEM-ZINC01847076

 MMsINC code: MMs02824459
Type: Neutral
Formula: C22H31N5O
SMILES:   O=C(NCCN1CCN(CC1)c1ncccc1)c1c(C)c(C)c(N)c(C)c1C
InChI:   InChI=1/C22H31N5O/c1-15-17(3)21(23)18(4)16(2)20(15)22(28)25-9-10-26-11-13-27(14-12-26)19-7-5-6-8-24-19/h5-8H,9-14,23H2,1-4H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.524 g/mol  logS: -3.34227  SlogP: 2.44948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302316  Sterimol/B1: 2.38105  Sterimol/B2: 3.65792  Sterimol/B3: 4.05645
  Sterimol/B4: 7.09685  Sterimol/L: 21.2468 
 
 Surface and Volume Properties
  Accessible surface: 688.939  Positive charged surface: 503.548  Negative charged surface: 185.391  Volume: 391.75
  Hydrophobic surface: 590.362  Hydrophilic surface: 98.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02824460
PUBCHEM-ZINC01847076