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PUBCHEM-ZINC05138138

 MMsINC code: MMs03210127
Type: Neutral
Formula: C23H29FN2O2
SMILES:   Fc1cc(OCC(O)CNC(C)(C)C)c(cc1)C#Cc1ccc(N(C)C)cc1
InChI:   InChI=1/C23H29FN2O2/c1-23(2,3)25-15-21(27)16-28-22-14-19(24)11-10-18(22)9-6-17-7-12-20(13-8-17)26(4)5/h7-8,10-14,21,25,27H,15-16H2,1-5H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.495 g/mol  logS: -4.87338  SlogP: 3.41931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252291  Sterimol/B1: 2.38049  Sterimol/B2: 4.01563  Sterimol/B3: 4.86062
  Sterimol/B4: 10.0102  Sterimol/L: 18.9444 
 
 Surface and Volume Properties
  Accessible surface: 734.345  Positive charged surface: 485.338  Negative charged surface: 249.007  Volume: 397.875
  Hydrophobic surface: 625.262  Hydrophilic surface: 109.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03210128
PUBCHEM-ZINC05138138