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PUBCHEM-ZINC05820164

 MMsINC code: MMs03399184
Type: Neutral
Formula: C10H22N2O
SMILES:   O=C(NC(CCCCC)(C)C)CN
InChI:   InChI=1/C10H22N2O/c1-4-5-6-7-10(2,3)12-9(13)8-11/h4-8,11H2,1-3H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.299 g/mol  logS: -2.18353  SlogP: 1.4202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678607  Sterimol/B1: 2.5627  Sterimol/B2: 3.51514  Sterimol/B3: 3.73009
  Sterimol/B4: 3.84226  Sterimol/L: 15.607 
 
 Surface and Volume Properties
  Accessible surface: 444.653  Positive charged surface: 348.324  Negative charged surface: 96.3298  Volume: 210.75
  Hydrophobic surface: 290.086  Hydrophilic surface: 154.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03399185
PUBCHEM-ZINC05820164