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NCID-ZINC01666092

 MMsINC code: MMs02302246
Type: Neutral
Formula: C12H26N2O2
SMILES:   O(CCN1CCN(CC1)CCOCC)CC
InChI:   InChI=1/C12H26N2O2/c1-3-15-11-9-13-5-7-14(8-6-13)10-12-16-4-2/h3-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.352 g/mol  logS: -0.47486  SlogP: 0.677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121083  Sterimol/B1: 2.72331  Sterimol/B2: 2.81415  Sterimol/B3: 5.09894
  Sterimol/B4: 5.43339  Sterimol/L: 15.9681 
 
 Surface and Volume Properties
  Accessible surface: 532.677  Positive charged surface: 474.468  Negative charged surface: 58.2097  Volume: 256.5
  Hydrophobic surface: 474.468  Hydrophilic surface: 58.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02302247
NCID-ZINC01666092