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PUBCHEM-ZINC06402227

 MMsINC code: MMs03707570
Type: Neutral
Formula: C16H24N6O2
SMILES:   O(C(=O)c1cnc(nc1NCCCN(C)C)-n1ncc(c1)C)CC
InChI:   InChI=1/C16H24N6O2/c1-5-24-15(23)13-10-18-16(22-11-12(2)9-19-22)20-14(13)17-7-6-8-21(3)4/h9-11H,5-8H2,1-4H3,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.408 g/mol  logS: -2.12018  SlogP: 1.51102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282908  Sterimol/B1: 2.44092  Sterimol/B2: 3.00432  Sterimol/B3: 3.42084
  Sterimol/B4: 13.2647  Sterimol/L: 16.8755 
 
 Surface and Volume Properties
  Accessible surface: 657.53  Positive charged surface: 535.507  Negative charged surface: 122.023  Volume: 330
  Hydrophobic surface: 523.375  Hydrophilic surface: 134.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03707571
PUBCHEM-ZINC06402227