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PUBCHEM-ZINC05160095

 MMsINC code: MMs03215834
Type: Neutral
Formula: C24H32N2O2
SMILES:   O(CC(O)CNC(C)(C)C)c1ccccc1C#Cc1cc(C)c(N(C)C)cc1
InChI:   InChI=1/C24H32N2O2/c1-18-15-19(12-14-22(18)26(5)6)11-13-20-9-7-8-10-23(20)28-17-21(27)16-25-24(2,3)4/h7-10,12,14-15,21,25,27H,16-17H2,1-6H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.532 g/mol  logS: -4.73887  SlogP: 3.58863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347974  Sterimol/B1: 2.7071  Sterimol/B2: 3.49234  Sterimol/B3: 3.82893
  Sterimol/B4: 11.3806  Sterimol/L: 18.6564 
 
 Surface and Volume Properties
  Accessible surface: 747.604  Positive charged surface: 518.9  Negative charged surface: 228.705  Volume: 412
  Hydrophobic surface: 645.083  Hydrophilic surface: 102.521
 
 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


MMs03215835
PUBCHEM-ZINC05160095