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AURORAFEINCHEMIE-ZINC02510612

 MMsINC code: MMs00453724
Type: Neutral
Formula: C11H25N3O2
SMILES:   O(C(C)(C)C)C(=O)NCCCNCCCN
InChI:   InChI=1/C11H25N3O2/c1-11(2,3)16-10(15)14-9-5-8-13-7-4-6-12/h13H,4-9,12H2,1-3H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.683014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.34 g/mol  logS: -0.6834  SlogP: 0.8396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299783  Sterimol/B1: 2.24909  Sterimol/B2: 2.37307  Sterimol/B3: 4.04279
  Sterimol/B4: 4.87612  Sterimol/L: 19.1174 
 
 Surface and Volume Properties
  Accessible surface: 537.678  Positive charged surface: 433.579  Negative charged surface: 104.099  Volume: 251.75
  Hydrophobic surface: 348.361  Hydrophilic surface: 189.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00453725
AURORAFEINCHEMIE-ZINC02510612