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CHEMBRIDGE-ZINC02302171

 MMsINC code: MMs00706628
Type: Neutral
Formula: C20H20FNO
SMILES:   Fc1ccccc1CNCCC(c1ccccc1)c1occc1
InChI:   InChI=1/C20H20FNO/c21-19-10-5-4-9-17(19)15-22-13-12-18(20-11-6-14-23-20)16-7-2-1-3-8-16/h1-11,14,18,22H,12-13,15H2/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8052 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: 0.1111  Sterimol/B1: 2.10537  Sterimol/B2: 3.44763  Sterimol/B3: 4.36019
  Sterimol/B4: 8.5893  Sterimol/L: 16.4448 
 
 Surface and Volume Properties
  Accessible surface: 598.716  Positive charged surface: 337.919  Negative charged surface: 260.797  Volume: 315.125
  Hydrophobic surface: 578.007  Hydrophilic surface: 20.709
 
 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


MMs00706629
CHEMBRIDGE-ZINC02302171