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CHEMBLOCK-ZINC04726757

 MMsINC code: MMs00574168
Type: Neutral
Formula: C20H17N3O4
SMILES:   O=C1N(CC=2N(C)C(=O)NC(C1=2)c1ccccc1)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C20H17N3O4/c1-22-15-11-23(14-9-7-13(8-10-14)19(25)26)18(24)16(15)17(21-20(22)27)12-5-3-2-4-6-12/h2-10,17H,11H2,1H3,(H,21,27)(H,25,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.373 g/mol  logS: -4.00472  SlogP: 2.4773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719019  Sterimol/B1: 2.1918  Sterimol/B2: 3.91261  Sterimol/B3: 4.008
  Sterimol/B4: 9.92236  Sterimol/L: 15.5003 
 
 Surface and Volume Properties
  Accessible surface: 586.495  Positive charged surface: 355.17  Negative charged surface: 231.325  Volume: 330.25
  Hydrophobic surface: 406.168  Hydrophilic surface: 180.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00574169
CHEMBLOCK-ZINC04726757