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ENAMINE-ZINC03384229

 MMsINC code: MMs01409157
Type: Neutral
Formula: C25H21N3O
SMILES:   O(Cc1cn(nc1-c1cc(C)c(cc1)C)-c1ccccc1)c1ccc(cc1)C#N
InChI:   InChI=1/C25H21N3O/c1-18-8-11-21(14-19(18)2)25-22(16-28(27-25)23-6-4-3-5-7-23)17-29-24-12-9-20(15-26)10-13-24/h3-14,16H,17H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.463 g/mol  logS: -7.05102  SlogP: 5.87322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269912  Sterimol/B1: 2.01507  Sterimol/B2: 2.6545  Sterimol/B3: 3.90012
  Sterimol/B4: 13.463  Sterimol/L: 18.606 
 
 Surface and Volume Properties
  Accessible surface: 698.439  Positive charged surface: 365.937  Negative charged surface: 332.502  Volume: 383.25
  Hydrophobic surface: 583.575  Hydrophilic surface: 114.864
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.