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PUBCHEM-ZINC05731799

 MMsINC code: MMs03363660
Type: Ionized
Formula: C16H26N7O2+
SMILES:   O1CCN(CC1)CNc1ncnc2n(cnc12)CC[NH+]1CCOCC1
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)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.431 g/mol  logS: -1.53352  SlogP: -1.2906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503932  Sterimol/B1: 2.56464  Sterimol/B2: 3.63357  Sterimol/B3: 3.72068
  Sterimol/B4: 6.56213  Sterimol/L: 18.7019 
 
 Surface and Volume Properties
  Accessible surface: 630.417  Positive charged surface: 568.799  Negative charged surface: 61.6176  Volume: 339.125
  Hydrophobic surface: 479.676  Hydrophilic surface: 150.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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:


MMs03363659
PUBCHEM-ZINC05731799