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PUBCHEM-ZINC05731799

 MMsINC code: MMs03363659
Type: Neutral
Formula: C16H25N7O2
SMILES:   O1CCN(CC1)CCn1c2ncnc(NCN3CCOCC3)c2nc1
InChI:   InChI=1/C16H25N7O2/c1(21-3-7-24-8-4-21)2-23-13-19-14-15(17-11-18-16(14)23)20-12-22-5-9-25-10-6-22/h11,13H,1-10,12H2,(H,17,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.423 g/mol  logS: -1.55791  SlogP: 0.1265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437331  Sterimol/B1: 2.54779  Sterimol/B2: 2.93933  Sterimol/B3: 4.29386
  Sterimol/B4: 6.34618  Sterimol/L: 18.8968 
 
 Surface and Volume Properties
  Accessible surface: 629.247  Positive charged surface: 573.257  Negative charged surface: 55.9897  Volume: 330.25
  Hydrophobic surface: 502.542  Hydrophilic surface: 126.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs03363660
PUBCHEM-ZINC05731799