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CHEMDIV-ZINC04740158

 MMsINC code: MMs00946411
Type: Neutral
Formula: C21H31N7O2
SMILES:   O1CCN(CC1)CCCN1CNC(=NC1)Nc1nc(c2cc(OCC)ccc2n1)C
InChI:   InChI=1/C21H31N7O2/c1-3-30-17-5-6-19-18(13-17)16(2)24-21(25-19)26-20-22-14-28(15-23-20)8-4-7-27-9-11-29-12-10-27/h5-6,13H,3-4,7-12,14-15H2,1-2H3,(H2,22,23,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.526 g/mol  logS: -3.41409  SlogP: 1.64732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378221  Sterimol/B1: 2.50656  Sterimol/B2: 2.96266  Sterimol/B3: 4.86624
  Sterimol/B4: 10.7581  Sterimol/L: 19.1188 
 
 Surface and Volume Properties
  Accessible surface: 749.981  Positive charged surface: 604.832  Negative charged surface: 139.74  Volume: 404.25
  Hydrophobic surface: 583.253  Hydrophilic surface: 166.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules


MMs00946412
CHEMDIV-ZINC04740158