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PUBCHEM-ZINC06491720

 MMsINC code: MMs03765344
Type: Ionized
Formula: C10H26N2O2+2
SMILES:   OCCC([NH2+]CC[NH2+]C(CCO)C)C
InChI:   InChI=1/C10H24N2O2/c1-9(3-7-13)11-5-6-12-10(2)4-8-14/h9-14H,3-8H2,1-2H3/p+2/t9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.33 g/mol  logS: 0.27148  SlogP: -2.345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847496  Sterimol/B1: 2.10758  Sterimol/B2: 2.13879  Sterimol/B3: 4.24887
  Sterimol/B4: 6.03956  Sterimol/L: 13.6795 
 
 Surface and Volume Properties
  Accessible surface: 487.584  Positive charged surface: 395.305  Negative charged surface: 92.2792  Volume: 232.625
  Hydrophobic surface: 307.468  Hydrophilic surface: 180.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03765343
PUBCHEM-ZINC06491720