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PUBCHEM-ZINC06167843

 MMsINC code: MMs03576494
Type: Neutral
Formula: C24H23N5O2
SMILES:   O=C1N2C(=NC(N3CCCCC3)=C1\C=C(\C(=O)Nc1ccc(cc1)C)/C#N)C=CC=C2
InChI:   InChI=1/C24H23N5O2/c1-17-8-10-19(11-9-17)26-23(30)18(16-25)15-20-22(28-12-4-2-5-13-28)27-21-7-3-6-14-29(21)24(20)31/h3,6-11,14-15H,2,4-5,12-13H2,1H3,(H,26,30)/b18-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.481 g/mol  logS: -5.86736  SlogP: 3.4052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241889  Sterimol/B1: 2.30281  Sterimol/B2: 5.15047  Sterimol/B3: 7.60652
  Sterimol/B4: 8.41921  Sterimol/L: 15.563 
 
 Surface and Volume Properties
  Accessible surface: 681.935  Positive charged surface: 419.526  Negative charged surface: 262.409  Volume: 397.25
  Hydrophobic surface: 550.534  Hydrophilic surface: 131.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.