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ANALYTICONDISCOVERY-ZINC04260184

 MMsINC code: MMs00034291
Type: Neutral
Formula: C21H20N4O4
SMILES:   o1cccc1C(=O)N1CC2N(CC1)C(=O)C(NC2=O)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H20N4O4/c26-19-17-12-24(21(28)18-6-3-9-29-18)7-8-25(17)20(27)16(23-19)10-13-11-22-15-5-2-1-4-14(13)15/h1-6,9,11,16-17,22H,7-8,10,12H2,(H,23,26)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.415 g/mol  logS: -3.83269  SlogP: 1.15497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443436  Sterimol/B1: 2.81625  Sterimol/B2: 3.077  Sterimol/B3: 3.67826
  Sterimol/B4: 8.53262  Sterimol/L: 15.8968 
 
 Surface and Volume Properties
  Accessible surface: 609.935  Positive charged surface: 369.297  Negative charged surface: 237.591  Volume: 353
  Hydrophobic surface: 448.356  Hydrophilic surface: 161.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.