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IBS-ZINC05246775

 MMsINC code: MMs01934273
Type: Neutral
Formula: C19H26FNO
SMILES:   Fc1ccc(cc1)CNCCC(CCC(C)C)c1occc1
InChI:   InChI=1/C19H26FNO/c1-15(2)5-8-17(19-4-3-13-22-19)11-12-21-14-16-6-9-18(20)10-7-16/h3-4,6-7,9-10,13,15,17,21H,5,8,11-12,14H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.421 g/mol  logS: -5.46572  SlogP: 5.3848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676761  Sterimol/B1: 2.80134  Sterimol/B2: 3.13049  Sterimol/B3: 4.19479
  Sterimol/B4: 7.13904  Sterimol/L: 18.4497 
 
 Surface and Volume Properties
  Accessible surface: 610.935  Positive charged surface: 392.67  Negative charged surface: 218.265  Volume: 323.5
  Hydrophobic surface: 544.803  Hydrophilic surface: 66.132
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01934274
IBS-ZINC05246775