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PUBCHEM-ZINC06020777

 MMsINC code: MMs03495947
Type: Neutral
Formula: C14H35N5O2
SMILES:   OC(CNCCNCCNCCNCCNCC(O)C)C
InChI:   InChI=1/C14H35N5O2/c1-13(20)11-18-9-7-16-5-3-15-4-6-17-8-10-19-12-14(2)21/h13-21H,3-12H2,1-2H3/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.467 g/mol  logS: 1.32542  SlogP: -2.304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100886  Sterimol/B1: 2.47565  Sterimol/B2: 2.69572  Sterimol/B3: 2.9335
  Sterimol/B4: 3.86304  Sterimol/L: 26.7826 
 
 Surface and Volume Properties
  Accessible surface: 704.096  Positive charged surface: 601  Negative charged surface: 103.095  Volume: 341
  Hydrophobic surface: 483.498  Hydrophilic surface: 220.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03495948
PUBCHEM-ZINC06020777