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BACHEM-ZINC04899782

 MMsINC code: MMs00485321
Type: Neutral
Formula: C11H22N4O2
SMILES:   O=C(N)C1N(CCC1)C(=O)C(N)CCCCN
InChI:   InChI=1/C11H22N4O2/c12-6-2-1-4-8(13)11(17)15-7-3-5-9(15)10(14)16/h8-9H,1-7,12-13H2,(H2,14,16)/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.323 g/mol  logS: -0.47609  SlogP: -1.081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12935  Sterimol/B1: 2.5065  Sterimol/B2: 2.55983  Sterimol/B3: 5.37427
  Sterimol/B4: 6.31765  Sterimol/L: 14.6664 
 
 Surface and Volume Properties
  Accessible surface: 488.887  Positive charged surface: 383.293  Negative charged surface: 105.595  Volume: 244
  Hydrophobic surface: 255.196  Hydrophilic surface: 233.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00485322
BACHEM-ZINC04899782