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SIAL-ZINC04772955

 MMsINC code: MMs03924916
Type: Neutral
Formula: C11H24N2O
SMILES:   O=C(NC(CCCCC)C)CN(C)C
InChI:   InChI=1/C11H24N2O/c1-5-6-7-8-10(2)12-11(14)9-13(3)4/h10H,5-9H2,1-4H3,(H,12,14)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.326 g/mol  logS: -2.06285  SlogP: 1.633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465658  Sterimol/B1: 2.85577  Sterimol/B2: 3.03527  Sterimol/B3: 3.04995
  Sterimol/B4: 6.83999  Sterimol/L: 14.7815 
 
 Surface and Volume Properties
  Accessible surface: 484.373  Positive charged surface: 407.89  Negative charged surface: 76.4825  Volume: 233.875
  Hydrophobic surface: 405.613  Hydrophilic surface: 78.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.