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IFLAB-ZINC04159261

 MMsINC code: MMs02022883
Type: Ionized
Formula: C16H24N5O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2ncnc(NCCCCCCO)c2nc1
InChI:   InChI=1/C16H24N5O5/c22-6-4-2-1-3-5-17-14-11-15(19-8-18-14)21(9-20-11)16-13(25)12(24)10(7-23)26-16/h8-10,12-13,16,22-24H,1-7H2,(H,17,18,19)/q-1/t10-,12+,13+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.398 g/mol  logS: -1.71432  SlogP: -0.0639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227273  Sterimol/B1: 2.5356  Sterimol/B2: 2.55543  Sterimol/B3: 4.75131
  Sterimol/B4: 7.27819  Sterimol/L: 21.476 
 
 Surface and Volume Properties
  Accessible surface: 640.355  Positive charged surface: 492.511  Negative charged surface: 147.844  Volume: 333.875
  Hydrophobic surface: 378.588  Hydrophilic surface: 261.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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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MMs02022882
IFLAB-ZINC04159261