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PUBCHEM-ZINC03737513

 MMsINC code: MMs03064689
Type: Neutral
Formula: C25H23FN2O
SMILES:   Fc1cc(cc(c1)C)C1NCCc2c1[nH]c1c2cc(OCc2ccccc2)cc1
InChI:   InChI=1/C25H23FN2O/c1-16-11-18(13-19(26)12-16)24-25-21(9-10-27-24)22-14-20(7-8-23(22)28-25)29-15-17-5-3-2-4-6-17/h2-8,11-14,24,27-28H,9-10,15H2,1H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.47 g/mol  logS: -6.10715  SlogP: 5.79139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567431  Sterimol/B1: 2.40819  Sterimol/B2: 2.7407  Sterimol/B3: 5.77469
  Sterimol/B4: 8.39085  Sterimol/L: 20.4127 
 
 Surface and Volume Properties
  Accessible surface: 686.693  Positive charged surface: 422.207  Negative charged surface: 258.998  Volume: 378.875
  Hydrophobic surface: 640.63  Hydrophilic surface: 46.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules


MMs03064690
PUBCHEM-ZINC03737513