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PUBCHEM-ZINC02029182

 MMsINC code: MMs02858423
Type: Ionized
Formula: C15H28N2O+2
SMILES:   OCC[NH2+]CCCCCC[NH2+]Cc1ccccc1
InChI:   InChI=1/C15H26N2O/c18-13-12-16-10-6-1-2-7-11-17-14-15-8-4-3-5-9-15/h3-5,8-9,16-18H,1-2,6-7,10-14H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.402 g/mol  logS: -1.44808  SlogP: 0.1325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331537  Sterimol/B1: 2.6249  Sterimol/B2: 3.21331  Sterimol/B3: 3.97573
  Sterimol/B4: 4.49799  Sterimol/L: 20.5665 
 
 Surface and Volume Properties
  Accessible surface: 596.596  Positive charged surface: 481.075  Negative charged surface: 115.521  Volume: 290
  Hydrophobic surface: 489.364  Hydrophilic surface: 107.232
 
 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:


MMs02858422
PUBCHEM-ZINC02029182