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PUBCHEM-ZINC00014099

 MMsINC code: MMs02626568
Type: Ionized
Formula: C14H20FN2O2+
SMILES:   Fc1cc(OCC2OCC[NH2+]C2)c2NCCCc2c1
InChI:   InChI=1/C14H19FN2O2/c15-11-6-10-2-1-3-17-14(10)13(7-11)19-9-12-8-16-4-5-18-12/h6-7,12,16-17H,1-5,8-9H2/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.324 g/mol  logS: -1.94637  SlogP: 0.52477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436032  Sterimol/B1: 2.96009  Sterimol/B2: 3.44188  Sterimol/B3: 3.64024
  Sterimol/B4: 6.63091  Sterimol/L: 14.4577 
 
 Surface and Volume Properties
  Accessible surface: 507.004  Positive charged surface: 412.798  Negative charged surface: 94.206  Volume: 257.875
  Hydrophobic surface: 414.981  Hydrophilic surface: 92.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02626567
PUBCHEM-ZINC00014099