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NIH-ZINC06214110

 MMsINC code: MMs02537097
Type: Neutral
Formula: C23H20N4O3
SMILES:   O=C1N(C(C(=O)C(C#N)c2[nH]c3c(n2)cccc3)CC(C)C)C(=O)c2c1cccc2
InChI:   InChI=1/C23H20N4O3/c1-13(2)11-19(27-22(29)14-7-3-4-8-15(14)23(27)30)20(28)16(12-24)21-25-17-9-5-6-10-18(17)26-21/h3-10,13,16,19H,11H2,1-2H3,(H,25,26)/t16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.438 g/mol  logS: -6.15832  SlogP: 3.45008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122935  Sterimol/B1: 2.36335  Sterimol/B2: 3.40984  Sterimol/B3: 4.81661
  Sterimol/B4: 9.91374  Sterimol/L: 15.5342 
 
 Surface and Volume Properties
  Accessible surface: 664.695  Positive charged surface: 350.246  Negative charged surface: 314.449  Volume: 376.125
  Hydrophobic surface: 457.498  Hydrophilic surface: 207.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.