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NCID-ZINC01604122

 MMsINC code: MMs02256646
Type: Neutral
Formula: C12H28N2O2
SMILES:   OCCN(C(C)C)CCN(C(C)C)CCO
InChI:   InChI=1/C12H28N2O2/c1-11(2)13(7-9-15)5-6-14(8-10-16)12(3)4/h11-12,15-16H,5-10H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.368 g/mol  logS: -0.29008  SlogP: 0.3918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175575  Sterimol/B1: 2.67214  Sterimol/B2: 2.70774  Sterimol/B3: 4.607
  Sterimol/B4: 6.85663  Sterimol/L: 11.8413 
 
 Surface and Volume Properties
  Accessible surface: 490.109  Positive charged surface: 386.16  Negative charged surface: 103.949  Volume: 257.5
  Hydrophobic surface: 321.847  Hydrophilic surface: 168.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02256647
NCID-ZINC01604122