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PUBCHEM-ZINC05382581

 MMsINC code: MMs03253083
Type: Ionized
Formula: C16H30N2O2+2
SMILES:   O(C(=O)C1[NH2+]CCCC1)CC1C2[NH+](CCC1)CCCC2
InChI:   InChI=1/C16H28N2O2/c19-16(14-7-1-3-9-17-14)20-12-13-6-5-11-18-10-4-2-8-15(13)18/h13-15,17H,1-12H2/p+2/t13-,14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=36.1894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.428 g/mol  logS: -1.75177  SlogP: -0.5071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821901  Sterimol/B1: 2.50132  Sterimol/B2: 4.82174  Sterimol/B3: 4.84233
  Sterimol/B4: 4.95627  Sterimol/L: 16.2656 
 
 Surface and Volume Properties
  Accessible surface: 545.858  Positive charged surface: 470.734  Negative charged surface: 75.1239  Volume: 298
  Hydrophobic surface: 458.108  Hydrophilic surface: 87.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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:


MMs03253082
PUBCHEM-ZINC05382581