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PUBCHEM-ZINC05835708

 MMsINC code: MMs03407902
Type: Ionized
Formula: C22H21N2O4-
SMILES:   O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C22H22N2O4/c1-13(2)20(22(26)27)24-21(25)17-12-19(14-8-10-15(28-3)11-9-14)23-18-7-5-4-6-16(17)18/h4-13,20H,1-3H3,(H,24,25)(H,26,27)/p-1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.42 g/mol  logS: -5.55215  SlogP: 2.4147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719862  Sterimol/B1: 2.11862  Sterimol/B2: 3.58414  Sterimol/B3: 6.32086
  Sterimol/B4: 10.168  Sterimol/L: 16.0717 
 
 Surface and Volume Properties
  Accessible surface: 652.677  Positive charged surface: 381.417  Negative charged surface: 261.409  Volume: 364.875
  Hydrophobic surface: 490.033  Hydrophilic surface: 162.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03407901
PUBCHEM-ZINC05835708