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PUBCHEM-ZINC05962772

 MMsINC code: MMs03463047
Type: Neutral
Formula: C14H32N2O2
SMILES:   OCC(NCCNC(CC(C)C)CO)CC(C)C
InChI:   InChI=1/C14H32N2O2/c1-11(2)7-13(9-17)15-5-6-16-14(10-18)8-12(3)4/h11-18H,5-10H2,1-4H3/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.422 g/mol  logS: -1.83818  SlogP: 0.9796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853511  Sterimol/B1: 2.44491  Sterimol/B2: 2.75995  Sterimol/B3: 4.95715
  Sterimol/B4: 7.10455  Sterimol/L: 14.9929 
 
 Surface and Volume Properties
  Accessible surface: 579.243  Positive charged surface: 464.212  Negative charged surface: 115.031  Volume: 297.625
  Hydrophobic surface: 389.634  Hydrophilic surface: 189.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03463048
PUBCHEM-ZINC05962772