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ANALYTICONDISCOVERY-ZINC08297429

 MMsINC code: MMs00039821
Type: Neutral
Formula: C21H20N2O3
SMILES:   O(C)C1CC2N(C1)C(=O)c1cc(ccc1NC2=O)\C=C\c1ccccc1
InChI:   InChI=1/C21H20N2O3/c1-26-16-12-19-20(24)22-18-10-9-15(8-7-14-5-3-2-4-6-14)11-17(18)21(25)23(19)13-16/h2-11,16,19H,12-13H2,1H3,(H,22,24)/b8-7+/t16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.402 g/mol  logS: -5.14338  SlogP: 3.0386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191504  Sterimol/B1: 2.89692  Sterimol/B2: 3.05799  Sterimol/B3: 3.93635
  Sterimol/B4: 6.46947  Sterimol/L: 20.1787 
 
 Surface and Volume Properties
  Accessible surface: 614.533  Positive charged surface: 384.253  Negative charged surface: 230.28  Volume: 337.875
  Hydrophobic surface: 512.4  Hydrophilic surface: 102.133
 
 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.