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ENAMINE-ZINC03299244

 MMsINC code: MMs01357593
Type: Neutral
Formula: C22H15N5O2
SMILES:   O=C(N(C(=O)c1ccc(cc1)C#N)c1nc(cc(n1)C)C)c1ccc(cc1)C#N
InChI:   InChI=1/C22H15N5O2/c1-14-11-15(2)26-22(25-14)27(20(28)18-7-3-16(12-23)4-8-18)21(29)19-9-5-17(13-24)6-10-19/h3-11H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=216.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.395 g/mol  logS: -6.23733  SlogP: 3.32401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737057  Sterimol/B1: 2.20226  Sterimol/B2: 3.66655  Sterimol/B3: 4.20799
  Sterimol/B4: 7.14523  Sterimol/L: 16.0103 
 
 Surface and Volume Properties
  Accessible surface: 575.757  Positive charged surface: 324.647  Negative charged surface: 251.11  Volume: 345.25
  Hydrophobic surface: 396.129  Hydrophilic surface: 179.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules: no related molecules available.