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NCID-ZINC01671218

 MMsINC code: MMs02307206
Type: Neutral
Formula: C11H24N2O
SMILES:   OC1C(CCC1CN(C)C)CN(C)C
InChI:   InChI=1/C11H24N2O/c1-12(2)7-9-5-6-10(11(9)14)8-13(3)4/h9-11,14H,5-8H2,1-4H3/t9-,10+,11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.326 g/mol  logS: 0.11118  SlogP: 0.4967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106119  Sterimol/B1: 2.6339  Sterimol/B2: 3.35714  Sterimol/B3: 3.62573
  Sterimol/B4: 4.7574  Sterimol/L: 13.7322 
 
 Surface and Volume Properties
  Accessible surface: 454.725  Positive charged surface: 424.332  Negative charged surface: 30.392  Volume: 226.625
  Hydrophobic surface: 412.166  Hydrophilic surface: 42.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02307207
NCID-ZINC01671218