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PUBCHEM-ZINC06036599

 MMsINC code: MMs03506497
Type: Neutral
Formula: C10H25N3O2
SMILES:   OC(CNCCNCCNCC(O)C)C
InChI:   InChI=1/C10H25N3O2/c1-9(14)7-12-5-3-11-4-6-13-8-10(2)15/h9-15H,3-8H2,1-2H3/t9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.329 g/mol  logS: 0.8593  SlogP: -1.4832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230899  Sterimol/B1: 2.28568  Sterimol/B2: 2.71903  Sterimol/B3: 3.25879
  Sterimol/B4: 3.7009  Sterimol/L: 19.4625 
 
 Surface and Volume Properties
  Accessible surface: 535.915  Positive charged surface: 443.021  Negative charged surface: 92.8942  Volume: 240.625
  Hydrophobic surface: 348.697  Hydrophilic surface: 187.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03506498
PUBCHEM-ZINC06036599