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NCID-ZINC01618161

 MMsINC code: MMs02267070
Type: Neutral
Formula: C8H20N2O2
SMILES:   OC(CN(CCN(C)C)C)CO
InChI:   InChI=1/C8H20N2O2/c1-9(2)4-5-10(3)6-8(12)7-11/h8,11-12H,4-7H2,1-3H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.26 g/mol  logS: 1.01876  SlogP: -1.167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126039  Sterimol/B1: 2.1263  Sterimol/B2: 3.25716  Sterimol/B3: 4.81282
  Sterimol/B4: 5.01437  Sterimol/L: 12.6536 
 
 Surface and Volume Properties
  Accessible surface: 417.335  Positive charged surface: 373.957  Negative charged surface: 43.3775  Volume: 194.5
  Hydrophobic surface: 316.686  Hydrophilic surface: 100.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02267071
NCID-ZINC01618161