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PUBCHEM-ZINC05308368

 MMsINC code: MMs03236283
Type: Neutral
Formula: C25H27N3O
SMILES:   O(C(n1nnc2c1cccc2)(CC#CCCCCC)C#Cc1ccccc1)CC
InChI:   InChI=1/C25H27N3O/c1-3-5-6-7-8-14-20-25(29-4-2,21-19-22-15-10-9-11-16-22)28-24-18-13-12-17-23(24)26-27-28/h9-13,15-18H,3-7,20H2,1-2H3/t25-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.511 g/mol  logS: -7.46447  SlogP: 5.45762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100616  Sterimol/B1: 3.2467  Sterimol/B2: 4.81974  Sterimol/B3: 6.32135
  Sterimol/B4: 7.99525  Sterimol/L: 20.7249 
 
 Surface and Volume Properties
  Accessible surface: 744.573  Positive charged surface: 475.101  Negative charged surface: 269.472  Volume: 410
  Hydrophobic surface: 635.737  Hydrophilic surface: 108.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.