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CHEMBRIDGE-ZINC04839581

 MMsINC code: MMs00797236
Type: Neutral
Formula: C21H23N3O4
SMILES:   Oc1ccccc1C1NN(C2C1C(=O)N(CCOC)C2=O)Cc1ccccc1
InChI:   InChI=1/C21H23N3O4/c1-28-12-11-23-20(26)17-18(15-9-5-6-10-16(15)25)22-24(19(17)21(23)27)13-14-7-3-2-4-8-14/h2-10,17-19,22,25H,11-13H2,1H3/t17-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -2.77332  SlogP: 1.8156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330892  Sterimol/B1: 2.42459  Sterimol/B2: 2.87886  Sterimol/B3: 6.58174
  Sterimol/B4: 9.07079  Sterimol/L: 14.0975 
 
 Surface and Volume Properties
  Accessible surface: 589.824  Positive charged surface: 392.294  Negative charged surface: 197.53  Volume: 358.875
  Hydrophobic surface: 487.662  Hydrophilic surface: 102.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.