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PUBCHEM-ZINC06382452

 MMsINC code: MMs03697503
Type: Neutral
Formula: C10H24N2O
SMILES:   O(CC(NC)CN(CC)CC)CC
InChI:   InChI=1/C10H24N2O/c1-5-12(6-2)8-10(11-4)9-13-7-3/h10-11H,5-9H2,1-4H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.315 g/mol  logS: -0.37964  SlogP: 0.9527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111586  Sterimol/B1: 2.55268  Sterimol/B2: 2.88922  Sterimol/B3: 4.06215
  Sterimol/B4: 6.058  Sterimol/L: 13.5006 
 
 Surface and Volume Properties
  Accessible surface: 448.75  Positive charged surface: 376.167  Negative charged surface: 72.5826  Volume: 221
  Hydrophobic surface: 358.042  Hydrophilic surface: 90.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03697504
PUBCHEM-ZINC06382452