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CHEMBRIDGE-ZINC02957523

 MMsINC code: MMs00743518
Type: Ionized
Formula: C15H24FN2O2+
SMILES:   Fc1ccc(OCCOCC[NH+]2CCN(CC2)C)cc1
InChI:   InChI=1/C15H23FN2O2/c1-17-6-8-18(9-7-17)10-11-19-12-13-20-15-4-2-14(16)3-5-15/h2-5H,6-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.367 g/mol  logS: -1.79311  SlogP: 0.0514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137279  Sterimol/B1: 2.11157  Sterimol/B2: 2.94967  Sterimol/B3: 4.51588
  Sterimol/B4: 8.20467  Sterimol/L: 14.524 
 
 Surface and Volume Properties
  Accessible surface: 565.097  Positive charged surface: 452.822  Negative charged surface: 112.275  Volume: 289.75
  Hydrophobic surface: 538.346  Hydrophilic surface: 26.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs00743517
CHEMBRIDGE-ZINC02957523