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CHEMDIV-ZINC02451397

 MMsINC code: MMs00875787
Type: Neutral
Formula: C21H31N7O
SMILES:   O1CCN(CC1)CCCN1CNC(=NC1)Nc1nc(c2cc(ccc2n1)CC)C
InChI:   InChI=1/C21H31N7O/c1-3-17-5-6-19-18(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)=26.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.527 g/mol  logS: -4.02564  SlogP: 1.81099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427708  Sterimol/B1: 2.23309  Sterimol/B2: 2.31291  Sterimol/B3: 5.71679
  Sterimol/B4: 9.30979  Sterimol/L: 19.0224 
 
 Surface and Volume Properties
  Accessible surface: 720.988  Positive charged surface: 575.636  Negative charged surface: 138.865  Volume: 396.625
  Hydrophobic surface: 566.413  Hydrophilic surface: 154.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00875788
CHEMDIV-ZINC02451397