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CHEMDIV-ZINC06737853

 MMsINC code: MMs01006108
Type: Neutral
Formula: C20H19N3O4
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCOC(=O)C)cc2N(C)C
InChI:   InChI=1/C20H19N3O4/c1-11(24)26-9-8-21-14-10-15(23(2)3)18-17-16(14)19(25)12-6-4-5-7-13(12)20(17)27-22-18/h4-7,10,21H,8-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.389 g/mol  logS: -4.8398  SlogP: 3.0802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770666  Sterimol/B1: 2.59924  Sterimol/B2: 2.91874  Sterimol/B3: 4.54851
  Sterimol/B4: 10.6777  Sterimol/L: 14.9878 
 
 Surface and Volume Properties
  Accessible surface: 614.575  Positive charged surface: 414.282  Negative charged surface: 194.704  Volume: 336.125
  Hydrophobic surface: 500.389  Hydrophilic surface: 114.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.