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PUBCHEM-ZINC02013975

 MMsINC code: MMs02850824
Type: Ionized
Formula: C9H24N2O+2
SMILES:   OCC[NH2+]C(C[NH2+]C(C)C)(C)C
InChI:   InChI=1/C9H22N2O/c1-8(2)10-7-9(3,4)11-5-6-12/h8,10-12H,5-7H2,1-4H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.304 g/mol  logS: -0.18194  SlogP: -1.7075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194885  Sterimol/B1: 2.2764  Sterimol/B2: 3.95358  Sterimol/B3: 4.74588
  Sterimol/B4: 4.84557  Sterimol/L: 12.3962 
 
 Surface and Volume Properties
  Accessible surface: 426.371  Positive charged surface: 347.947  Negative charged surface: 78.4236  Volume: 210.125
  Hydrophobic surface: 290.303  Hydrophilic surface: 136.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs02850823
PUBCHEM-ZINC02013975