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IBS-ZINC05215592

 MMsINC code: MMs01931868
Type: Neutral
Formula: C11H24N2O
SMILES:   O=C(N(C)C)CCCCCCCCN
InChI:   InChI=1/C11H24N2O/c1-13(2)11(14)9-7-5-3-4-6-8-10-12/h3-10,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.15913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.326 g/mol  logS: -1.38137  SlogP: 1.764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210211  Sterimol/B1: 2.41328  Sterimol/B2: 2.52417  Sterimol/B3: 2.62343
  Sterimol/B4: 4.29211  Sterimol/L: 18.0284 
 
 Surface and Volume Properties
  Accessible surface: 505.442  Positive charged surface: 445.119  Negative charged surface: 60.3236  Volume: 234.625
  Hydrophobic surface: 405.943  Hydrophilic surface: 99.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01931869
IBS-ZINC05215592