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PUBCHEM-ZINC05839658

 MMsINC code: MMs03410020
Type: Neutral
Formula: C21H28N4
SMILES:   n1c2c(ccc3c2nccc3)c(NC(CCCN(CC)CC)C)cc1
InChI:   InChI=1/C21H28N4/c1-4-25(5-2)15-7-8-16(3)24-19-12-14-23-21-18(19)11-10-17-9-6-13-22-20(17)21/h6,9-14,16H,4-5,7-8,15H2,1-3H3,(H,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.483 g/mol  logS: -3.64148  SlogP: 4.7054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127439  Sterimol/B1: 2.48938  Sterimol/B2: 2.99506  Sterimol/B3: 6.3282
  Sterimol/B4: 7.77483  Sterimol/L: 16.6001 
 
 Surface and Volume Properties
  Accessible surface: 647.552  Positive charged surface: 470.064  Negative charged surface: 166.613  Volume: 358.625
  Hydrophobic surface: 540.636  Hydrophilic surface: 106.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03410021
PUBCHEM-ZINC05839658