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PUBCHEM-ZINC00014099

 MMsINC code: MMs02626567
Type: Neutral
Formula: C14H19FN2O2
SMILES:   Fc1cc(OCC2OCCNC2)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/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.316 g/mol  logS: -1.97076  SlogP: 1.55097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403875  Sterimol/B1: 2.60524  Sterimol/B2: 3.34138  Sterimol/B3: 3.57322
  Sterimol/B4: 6.66315  Sterimol/L: 14.4581 
 
 Surface and Volume Properties
  Accessible surface: 508.739  Positive charged surface: 399.767  Negative charged surface: 108.973  Volume: 251.125
  Hydrophobic surface: 430.265  Hydrophilic surface: 78.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02626568
PUBCHEM-ZINC00014099