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ANALYTICONDISCOVERY-ZINC04260669

 MMsINC code: MMs00034685
Type: Neutral
Formula: C20H19N3O3
SMILES:   O=C1N(c2ccc(cc2)C)C(=O)NC2C1N(CC2)C(=O)c1ccccc1
InChI:   InChI=1/C20H19N3O3/c1-13-7-9-15(10-8-13)23-19(25)17-16(21-20(23)26)11-12-22(17)18(24)14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3,(H,21,26)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.39 g/mol  logS: -4.51736  SlogP: 2.33452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980092  Sterimol/B1: 2.45626  Sterimol/B2: 3.18253  Sterimol/B3: 4.48277
  Sterimol/B4: 7.52534  Sterimol/L: 17.1941 
 
 Surface and Volume Properties
  Accessible surface: 580.829  Positive charged surface: 346.147  Negative charged surface: 234.682  Volume: 324.625
  Hydrophobic surface: 469.22  Hydrophilic surface: 111.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.