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ASINEX-ZINC04969443

 MMsINC code: MMs00418480
Type: Neutral
Formula: C13H27N3O
SMILES:   O=C(N1CCCC1)CNCCCN(CC)CC
InChI:   InChI=1/C13H27N3O/c1-3-15(4-2)9-7-8-14-12-13(17)16-10-5-6-11-16/h14H,3-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.379 g/mol  logS: -0.73052  SlogP: 0.9303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373034  Sterimol/B1: 2.41603  Sterimol/B2: 3.28419  Sterimol/B3: 3.41947
  Sterimol/B4: 6.17062  Sterimol/L: 17.1049 
 
 Surface and Volume Properties
  Accessible surface: 550.096  Positive charged surface: 450.759  Negative charged surface: 99.3371  Volume: 269.625
  Hydrophobic surface: 449.773  Hydrophilic surface: 100.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00418481
ASINEX-ZINC04969443