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PUBCHEM-ZINC06046513

 MMsINC code: MMs03512816
Type: Neutral
Formula: C12H22N2O
SMILES:   O=C(N1CCN(CC1)CC)C1CCCC1
InChI:   InChI=1/C12H22N2O/c1-2-13-7-9-14(10-8-13)12(15)11-5-3-4-6-11/h11H,2-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.321 g/mol  logS: -1.37036  SlogP: 1.3407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802162  Sterimol/B1: 3.04457  Sterimol/B2: 3.78013  Sterimol/B3: 3.85135
  Sterimol/B4: 3.86075  Sterimol/L: 14.5561 
 
 Surface and Volume Properties
  Accessible surface: 448.251  Positive charged surface: 366.608  Negative charged surface: 81.644  Volume: 226.875
  Hydrophobic surface: 400.801  Hydrophilic surface: 47.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03512817
PUBCHEM-ZINC06046513