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CHEMDIV-ZINC06937031

 MMsINC code: MMs01064973
Type: Tautomer
Formula: C20H24N6
SMILES:   n1cnc2n3CCCCc3nc2c1N1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C20H24N6/c1-2-6-16(7-3-1)14-24-10-12-25(13-11-24)19-18-20(22-15-21-19)26-9-5-4-8-17(26)23-18/h1-3,6-7,15H,4-5,8-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.454 g/mol  logS: -3.83848  SlogP: 3.01757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586782  Sterimol/B1: 2.71459  Sterimol/B2: 2.79171  Sterimol/B3: 4.77918
  Sterimol/B4: 8.157  Sterimol/L: 17.1026 
 
 Surface and Volume Properties
  Accessible surface: 620.5  Positive charged surface: 493.645  Negative charged surface: 126.854  Volume: 345.625
  Hydrophobic surface: 534.013  Hydrophilic surface: 86.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01064972
CHEMDIV-ZINC06937031