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PUBCHEM-ZINC05498362

 MMsINC code: MMs03287409
Type: Ionized
Formula: C12H29N2O2+
SMILES:   OCC(NCC[NH2+]C(C(C)C)CO)C(C)C
InChI:   InChI=1/C12H28N2O2/c1-9(2)11(7-15)13-5-6-14-12(8-16)10(3)4/h9-16H,5-8H2,1-4H3/p+1/t11-,12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.376 g/mol  logS: -0.15645  SlogP: -0.8268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508147  Sterimol/B1: 2.68794  Sterimol/B2: 3.34519  Sterimol/B3: 4.25192
  Sterimol/B4: 4.35469  Sterimol/L: 15.9051 
 
 Surface and Volume Properties
  Accessible surface: 516.881  Positive charged surface: 409.942  Negative charged surface: 106.939  Volume: 265.25
  Hydrophobic surface: 349.68  Hydrophilic surface: 167.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs03287408
PUBCHEM-ZINC05498362