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NCID-ZINC01675084

 MMsINC code: MMs02310458
Type: Neutral
Formula: C12H24N2O
SMILES:   O=C(N(CC)CC)C1CCN(CC1)CC
InChI:   InChI=1/C12H24N2O/c1-4-13-9-7-11(8-10-13)12(15)14(5-2)6-3/h11H,4-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.337 g/mol  logS: -0.8455  SlogP: 1.5867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778303  Sterimol/B1: 2.67737  Sterimol/B2: 3.62711  Sterimol/B3: 4.0097
  Sterimol/B4: 4.78761  Sterimol/L: 14.4349 
 
 Surface and Volume Properties
  Accessible surface: 454.808  Positive charged surface: 360.897  Negative charged surface: 93.9107  Volume: 238
  Hydrophobic surface: 368.674  Hydrophilic surface: 86.134
 
 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


MMs02310459
NCID-ZINC01675084