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ACDBLOCKS-ZINC04234893

 MMsINC code: MMs00002152
Type: Neutral
Formula: C11H22N2O
SMILES:   O1CCN(CC1)CC1NCCCCC1
InChI:   InChI=1/C11H22N2O/c1-2-4-11(12-5-3-1)10-13-6-8-14-9-7-13/h11-12H,1-10H2/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.31 g/mol  logS: -0.50277  SlogP: 0.8508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152255  Sterimol/B1: 3.10832  Sterimol/B2: 3.55531  Sterimol/B3: 3.75148
  Sterimol/B4: 4.05212  Sterimol/L: 12.5515 
 
 Surface and Volume Properties
  Accessible surface: 414.921  Positive charged surface: 367.259  Negative charged surface: 47.6628  Volume: 214.375
  Hydrophobic surface: 384.863  Hydrophilic surface: 30.058
 
 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


MMs00002153
ACDBLOCKS-ZINC04234893