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CHEMDIV-ZINC06901262

 MMsINC code: MMs01059185
Type: Neutral
Formula: C23H25FN2O3
SMILES:   Fc1ccccc1Cn1c2c(ccc(c2)C)c(CNCC2OCCC2)c1C(O)=O
InChI:   InChI=1/C23H25FN2O3/c1-15-8-9-18-19(13-25-12-17-6-4-10-29-17)22(23(27)28)26(21(18)11-15)14-16-5-2-3-7-20(16)24/h2-3,5,7-9,11,17,25H,4,6,10,12-14H2,1H3,(H,27,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.462 g/mol  logS: -4.66343  SlogP: 4.63672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665075  Sterimol/B1: 2.4316  Sterimol/B2: 3.13392  Sterimol/B3: 4.11877
  Sterimol/B4: 10.3278  Sterimol/L: 17.6125 
 
 Surface and Volume Properties
  Accessible surface: 664.126  Positive charged surface: 449.419  Negative charged surface: 210.782  Volume: 381.125
  Hydrophobic surface: 558.188  Hydrophilic surface: 105.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.