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PUBCHEM-ZINC05138131

 MMsINC code: MMs03210117
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.097 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: 0.0249429  Sterimol/B1: 2.33032  Sterimol/B2: 4.04043  Sterimol/B3: 4.90619
  Sterimol/B4: 9.98238  Sterimol/L: 19.0063 
 
 Surface and Volume Properties
  Accessible surface: 731.619  Positive charged surface: 489.299  Negative charged surface: 242.32  Volume: 398
  Hydrophobic surface: 627.828  Hydrophilic surface: 103.791
 
 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


MMs03210118
PUBCHEM-ZINC05138131