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ENAMINE-ZINC03199505

 MMsINC code: MMs01303831
Type: Neutral
Formula: C26H26N4O
SMILES:   O(C)c1ccccc1N1CCN(CC1)c1nnc(c2c1cccc2)-c1ccc(cc1)C
InChI:   InChI=1/C26H26N4O/c1-19-11-13-20(14-12-19)25-21-7-3-4-8-22(21)26(28-27-25)30-17-15-29(16-18-30)23-9-5-6-10-24(23)31-2/h3-14H,15-18H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=257.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.521 g/mol  logS: -7.02618  SlogP: 4.94042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280999  Sterimol/B1: 3.48714  Sterimol/B2: 3.70776  Sterimol/B3: 4.00281
  Sterimol/B4: 8.02387  Sterimol/L: 21.0903 
 
 Surface and Volume Properties
  Accessible surface: 719.419  Positive charged surface: 469.359  Negative charged surface: 237.444  Volume: 412.75
  Hydrophobic surface: 664.483  Hydrophilic surface: 54.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.