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CHEMBRIDGE-ZINC02414553

 MMsINC code: MMs00708863
Type: Neutral
Formula: C21H22FNO2
SMILES:   Fc1ccc(cc1)C(CCNCc1ccc(OC)cc1)c1occc1
InChI:   InChI=1/C21H22FNO2/c1-24-19-10-4-16(5-11-19)15-23-13-12-20(21-3-2-14-25-21)17-6-8-18(22)9-7-17/h2-11,14,20,23H,12-13,15H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.41 g/mol  logS: -4.89591  SlogP: 5.0055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07496  Sterimol/B1: 3.72606  Sterimol/B2: 3.8818  Sterimol/B3: 3.93072
  Sterimol/B4: 7.49651  Sterimol/L: 18.3009 
 
 Surface and Volume Properties
  Accessible surface: 644.628  Positive charged surface: 397.752  Negative charged surface: 246.876  Volume: 340.25
  Hydrophobic surface: 611.193  Hydrophilic surface: 33.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00708864
CHEMBRIDGE-ZINC02414553