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PUBCHEM-ZINC05353004

 MMsINC code: MMs03245996
Type: Neutral
Formula: C24H32N2O2
SMILES:   O(CC(O)CNC(C)(C)C)c1ccccc1C#Cc1cc(ccc1)CN(C)C
InChI:   InChI=1/C24H32N2O2/c1-24(2,3)25-16-22(27)18-28-23-12-7-6-11-21(23)14-13-19-9-8-10-20(15-19)17-26(4)5/h6-12,15,22,25,27H,16-18H2,1-5H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.532 g/mol  logS: -4.52244  SlogP: 3.54221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497133  Sterimol/B1: 2.39635  Sterimol/B2: 5.35506  Sterimol/B3: 5.48389
  Sterimol/B4: 9.88218  Sterimol/L: 17.3062 
 
 Surface and Volume Properties
  Accessible surface: 735.613  Positive charged surface: 519.474  Negative charged surface: 216.14  Volume: 413.5
  Hydrophobic surface: 627.511  Hydrophilic surface: 108.102
 
 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


MMs03245997
PUBCHEM-ZINC05353004