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ASINEX-ZINC02424636

 MMsINC code: MMs00271082
Type: Ionized
Formula: C16H28N2O3+2
SMILES:   O1CC[NH+](CC1)CCC[NH2+]Cc1cc(OC)ccc1OC
InChI:   InChI=1/C16H26N2O3/c1-19-15-4-5-16(20-2)14(12-15)13-17-6-3-7-18-8-10-21-11-9-18/h4-5,12,17H,3,6-11,13H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.411 g/mol  logS: -1.5685  SlogP: -0.6612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627225  Sterimol/B1: 2.40499  Sterimol/B2: 3.54125  Sterimol/B3: 4.57909
  Sterimol/B4: 7.09212  Sterimol/L: 18.7606 
 
 Surface and Volume Properties
  Accessible surface: 603.317  Positive charged surface: 531.303  Negative charged surface: 72.0142  Volume: 312.625
  Hydrophobic surface: 531.429  Hydrophilic surface: 71.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00271081
ASINEX-ZINC02424636