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PUBCHEM-ZINC00276935

 MMsINC code: MMs02649037
Type: Neutral
Formula: C14H26N2O
SMILES:   O=C(N1CCC(NC2CCCCCC2)CC1)C
InChI:   InChI=1/C14H26N2O/c1-12(17)16-10-8-14(9-11-16)15-13-6-4-2-3-5-7-13/h13-15H,2-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.375 g/mol  logS: -1.97016  SlogP: 2.3097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114672  Sterimol/B1: 2.21039  Sterimol/B2: 3.56166  Sterimol/B3: 3.99897
  Sterimol/B4: 5.50846  Sterimol/L: 14.7438 
 
 Surface and Volume Properties
  Accessible surface: 479.925  Positive charged surface: 371.882  Negative charged surface: 108.043  Volume: 258.375
  Hydrophobic surface: 428.213  Hydrophilic surface: 51.712
 
 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


MMs02649038
PUBCHEM-ZINC00276935