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IFLAB-ZINC04941874

 MMsINC code: MMs02069030
Type: Neutral
Formula: C17H28N6
SMILES:   n1cnc2n(nnc2c1NC1CCCCCCCCCCC1)C
InChI:   InChI=1/C17H28N6/c1-23-17-15(21-22-23)16(18-13-19-17)20-14-11-9-7-5-3-2-4-6-8-10-12-14/h13-14H,2-12H2,1H3,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.453 g/mol  logS: -5.38821  SlogP: 4.2027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315361  Sterimol/B1: 2.90003  Sterimol/B2: 5.0421  Sterimol/B3: 5.04914
  Sterimol/B4: 6.58643  Sterimol/L: 13.1764 
 
 Surface and Volume Properties
  Accessible surface: 547.254  Positive charged surface: 423.373  Negative charged surface: 123.881  Volume: 325.625
  Hydrophobic surface: 450.041  Hydrophilic surface: 97.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.