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PUBCHEM-ZINC05138142

 MMsINC code: MMs03210135
Type: Neutral
Formula: C20H24N2O2
SMILES:   O(CC(O)CNC(C)(C)C)c1ccccc1C#Cc1ccncc1
InChI:   InChI=1/C20H24N2O2/c1-20(2,3)22-14-18(23)15-24-19-7-5-4-6-17(19)9-8-16-10-12-21-13-11-16/h4-7,10-13,18,22-23H,14-15H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.424 g/mol  logS: -3.39285  SlogP: 2.60921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359609  Sterimol/B1: 2.37797  Sterimol/B2: 4.86332  Sterimol/B3: 6.38683
  Sterimol/B4: 7.0907  Sterimol/L: 17.3584 
 
 Surface and Volume Properties
  Accessible surface: 647.704  Positive charged surface: 431.634  Negative charged surface: 216.07  Volume: 340.625
  Hydrophobic surface: 523.299  Hydrophilic surface: 124.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03210136
PUBCHEM-ZINC05138142