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CHEMBRIDGE-ZINC01823529

 MMsINC code: MMs00698792
Type: Neutral
Formula: C20H20FNO
SMILES:   Fc1ccc(cc1)C(CCNCc1ccccc1)c1occc1
InChI:   InChI=1/C20H20FNO/c21-18-10-8-17(9-11-18)19(20-7-4-14-23-20)12-13-22-15-16-5-2-1-3-6-16/h1-11,14,19,22H,12-13,15H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.384 g/mol  logS: -4.84553  SlogP: 4.9969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102707  Sterimol/B1: 3.45085  Sterimol/B2: 3.66786  Sterimol/B3: 4.38507
  Sterimol/B4: 7.14752  Sterimol/L: 16.6557 
 
 Surface and Volume Properties
  Accessible surface: 601.75  Positive charged surface: 335.096  Negative charged surface: 266.655  Volume: 315
  Hydrophobic surface: 579.216  Hydrophilic surface: 22.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00698793
CHEMBRIDGE-ZINC01823529