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PUBCHEM-ZINC03718381

 MMsINC code: MMs03055958
Type: Neutral
Formula: C25H27FN2O
SMILES:   Fc1cc(ccc1)C(N1CCCNCC1)c1cc(OCc2ccccc2)ccc1
InChI:   InChI=1/C25H27FN2O/c26-23-11-4-9-21(17-23)25(28-15-6-13-27-14-16-28)22-10-5-12-24(18-22)29-19-20-7-2-1-3-8-20/h1-5,7-12,17-18,25,27H,6,13-16,19H2/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.939 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: 0.0846219  Sterimol/B1: 2.43505  Sterimol/B2: 5.51389  Sterimol/B3: 5.97514
  Sterimol/B4: 6.78853  Sterimol/L: 18.2909 
 
 Surface and Volume Properties
  Accessible surface: 676.013  Positive charged surface: 428.471  Negative charged surface: 247.542  Volume: 392.75
  Hydrophobic surface: 644.755  Hydrophilic surface: 31.258
 
 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


MMs03055959
PUBCHEM-ZINC03718381