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PUBCHEM-ZINC05665126

 MMsINC code: MMs03339853
Type: Ionized
Formula: C12H27N2O+
SMILES:   O=C(NCCC[NH+](CC)CC)C(CC)C
InChI:   InChI=1/C12H26N2O/c1-5-11(4)12(15)13-9-8-10-14(6-2)7-3/h11H,5-10H2,1-4H3,(H,13,15)/p+1/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.61871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.361 g/mol  logS: -1.41892  SlogP: 0.4635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663848  Sterimol/B1: 3.41556  Sterimol/B2: 3.68418  Sterimol/B3: 4.12626
  Sterimol/B4: 4.75624  Sterimol/L: 15.8255 
 
 Surface and Volume Properties
  Accessible surface: 517.651  Positive charged surface: 406.157  Negative charged surface: 111.494  Volume: 255
  Hydrophobic surface: 378.821  Hydrophilic surface: 138.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03339852
PUBCHEM-ZINC05665126