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ANALYTICONDISCOVERY-ZINC08297774

 MMsINC code: MMs00039974
Type: Neutral
Formula: C20H19N3O4
SMILES:   O(C)c1ccc(cc1)C(=O)NC1CC2N(C1)C(=O)c1c(NC2=O)cccc1
InChI:   InChI=1/C20H19N3O4/c1-27-14-8-6-12(7-9-14)18(24)21-13-10-17-19(25)22-16-5-3-2-4-15(16)20(26)23(17)11-13/h2-9,13,17H,10-11H2,1H3,(H,21,24)(H,22,25)/t13-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.389 g/mol  logS: -4.11741  SlogP: 1.6604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261202  Sterimol/B1: 2.80318  Sterimol/B2: 3.42143  Sterimol/B3: 4.45293
  Sterimol/B4: 5.6002  Sterimol/L: 20.3909 
 
 Surface and Volume Properties
  Accessible surface: 612.27  Positive charged surface: 389.273  Negative charged surface: 222.998  Volume: 335.375
  Hydrophobic surface: 472.969  Hydrophilic surface: 139.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.