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PUBCHEM-ZINC05957572

 MMsINC code: MMs03460380
Type: Neutral
Formula: C20H24N4O
SMILES:   O=C(NCCCCN(C)C)c1c2nc3c(cccc3)c(N)c2ccc1
InChI:   InChI=1/C20H24N4O/c1-24(2)13-6-5-12-22-20(25)16-10-7-9-15-18(21)14-8-3-4-11-17(14)23-19(15)16/h3-4,7-11H,5-6,12-13H2,1-2H3,(H2,21,23)(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.439 g/mol  logS: -3.98854  SlogP: 3.0418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116943  Sterimol/B1: 2.42367  Sterimol/B2: 3.78958  Sterimol/B3: 5.61064
  Sterimol/B4: 5.94963  Sterimol/L: 19.9449 
 
 Surface and Volume Properties
  Accessible surface: 632.697  Positive charged surface: 453.697  Negative charged surface: 167.07  Volume: 342.25
  Hydrophobic surface: 529.717  Hydrophilic surface: 102.98
 
 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


MMs03460381
PUBCHEM-ZINC05957572