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PUBCHEM-ZINC02862540

 MMsINC code: MMs02944920
Type: Ionized
Formula: C17H30N2O2+2
SMILES:   O(CCC)c1cc(OCC[NH+]2CC[NH+](CC2)CC)ccc1
InChI:   InChI=1/C17H28N2O2/c1-3-13-20-16-6-5-7-17(15-16)21-14-12-19-10-8-18(4-2)9-11-19/h5-7,15H,3-4,8-14H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.439 g/mol  logS: -2.23767  SlogP: -0.3425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602877  Sterimol/B1: 2.43183  Sterimol/B2: 3.89238  Sterimol/B3: 4.05995
  Sterimol/B4: 7.11152  Sterimol/L: 18.595 
 
 Surface and Volume Properties
  Accessible surface: 624.587  Positive charged surface: 506.153  Negative charged surface: 118.434  Volume: 326.375
  Hydrophobic surface: 527.624  Hydrophilic surface: 96.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02944919
PUBCHEM-ZINC02862540