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PUBCHEM-ZINC04556737

 MMsINC code: MMs03133606
Type: Neutral
Formula: C12H26N4O3
SMILES:   OC(=O)C(NC(=O)C(N)CCCCN)CCCCN
InChI:   InChI=1/C12H26N4O3/c13-7-3-1-5-9(15)11(17)16-10(12(18)19)6-2-4-8-14/h9-10H,1-8,13-15H2,(H,16,17)(H,18,19)/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.365 g/mol  logS: -0.04365  SlogP: -0.8589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050348  Sterimol/B1: 2.77107  Sterimol/B2: 3.4499  Sterimol/B3: 5.20771
  Sterimol/B4: 6.85373  Sterimol/L: 14.2121 
 
 Surface and Volume Properties
  Accessible surface: 578.426  Positive charged surface: 453.179  Negative charged surface: 125.247  Volume: 278.25
  Hydrophobic surface: 273.007  Hydrophilic surface: 305.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs03133607
PUBCHEM-ZINC04556737