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PUBCHEM-ZINC03647964

 MMsINC code: MMs03033352
Type: Neutral
Formula: C8H19N3O2
SMILES:   OC(=O)C(N)CCCNCCCN
InChI:   InChI=1/C8H19N3O2/c9-4-2-6-11-5-1-3-7(10)8(12)13/h7,11H,1-6,9-10H2,(H,12,13)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.9503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.259 g/mol  logS: 0.65865  SlogP: -0.8831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389217  Sterimol/B1: 2.59668  Sterimol/B2: 3.11655  Sterimol/B3: 3.41831
  Sterimol/B4: 3.5589  Sterimol/L: 15.7373 
 
 Surface and Volume Properties
  Accessible surface: 447.762  Positive charged surface: 352.722  Negative charged surface: 95.0401  Volume: 199
  Hydrophobic surface: 215.508  Hydrophilic surface: 232.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03033353
PUBCHEM-ZINC03647964