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PUBCHEM-ZINC06694641

 MMsINC code: MMs03842744
Type: Neutral
Formula: C20H20N4O3
SMILES:   OCC(NC(=O)C1(CC1)c1ccccc1)C(=O)Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H20N4O3/c25-12-16(17(26)24-19-22-14-8-4-5-9-15(14)23-19)21-18(27)20(10-11-20)13-6-2-1-3-7-13/h1-9,16,25H,10-12H2,(H,21,27)(H2,22,23,24,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.405 g/mol  logS: -4.70931  SlogP: 1.7103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609624  Sterimol/B1: 2.55201  Sterimol/B2: 3.26233  Sterimol/B3: 4.129
  Sterimol/B4: 9.01667  Sterimol/L: 17.5625 
 
 Surface and Volume Properties
  Accessible surface: 639.207  Positive charged surface: 378.136  Negative charged surface: 261.071  Volume: 342.625
  Hydrophobic surface: 443.821  Hydrophilic surface: 195.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.