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ASINEX-ZINC04964446

 MMsINC code: MMs00413900
Type: Neutral
Formula: C25H28N4O
SMILES:   O=C(NCCNc1nc2c(cc1C#N)c(cc(c2)C)C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C25H28N4O/c1-16-12-17(2)21-14-19(15-26)23(29-22(21)13-16)27-10-11-28-24(30)18-6-8-20(9-7-18)25(3,4)5/h6-9,12-14H,10-11H2,1-5H3,(H,27,29)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.526 g/mol  logS: -7.33996  SlogP: 4.86272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130201  Sterimol/B1: 1.969  Sterimol/B2: 3.624  Sterimol/B3: 3.62454
  Sterimol/B4: 10.8378  Sterimol/L: 21.3712 
 
 Surface and Volume Properties
  Accessible surface: 741.95  Positive charged surface: 461.639  Negative charged surface: 275  Volume: 414.625
  Hydrophobic surface: 543.649  Hydrophilic surface: 198.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.