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PUBCHEM-ZINC05139452

 MMsINC code: MMs03211436
Type: Neutral
Formula: C25H34N2O2
SMILES:   O(CC(O)CNC(C)(C)C)c1ccccc1C#Cc1ccc(N(CC)CC)cc1
InChI:   InChI=1/C25H34N2O2/c1-6-27(7-2)22-16-13-20(14-17-22)12-15-21-10-8-9-11-24(21)29-19-23(28)18-26-25(3,4)5/h8-11,13-14,16-17,23,26,28H,6-7,18-19H2,1-5H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.559 g/mol  logS: -5.23282  SlogP: 4.06041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330092  Sterimol/B1: 2.36202  Sterimol/B2: 4.89566  Sterimol/B3: 5.31842
  Sterimol/B4: 9.20912  Sterimol/L: 19.8535 
 
 Surface and Volume Properties
  Accessible surface: 786.498  Positive charged surface: 513.319  Negative charged surface: 273.179  Volume: 429.25
  Hydrophobic surface: 621.656  Hydrophilic surface: 164.842
 
 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


MMs03211437
PUBCHEM-ZINC05139452