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PUBCHEM-ZINC03723419

 MMsINC code: MMs03057224
Type: Neutral
Formula: C25H27FN2O
SMILES:   Fc1cc(ccc1)C(N1CCCNCC1)c1ccc(OCc2ccccc2)cc1
InChI:   InChI=1/C25H27FN2O/c26-23-9-4-8-22(18-23)25(28-16-5-14-27-15-17-28)21-10-12-24(13-11-21)29-19-20-6-2-1-3-7-20/h1-4,6-13,18,25,27H,5,14-17,19H2/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.502 g/mol  logS: -5.25504  SlogP: 5.1513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821335  Sterimol/B1: 4.41074  Sterimol/B2: 4.56182  Sterimol/B3: 5.33176
  Sterimol/B4: 6.50365  Sterimol/L: 18.23 
 
 Surface and Volume Properties
  Accessible surface: 676.883  Positive charged surface: 438.156  Negative charged surface: 238.726  Volume: 395
  Hydrophobic surface: 639.924  Hydrophilic surface: 36.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03057225
PUBCHEM-ZINC03723419