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CHEMBLOCK-ZINC04090852

 MMsINC code: MMs00542151
Type: Neutral
Formula: C22H23N3O4
SMILES:   O(C)c1cc(N2C(=O)C(NCCc3c4cc(OC)ccc4[nH]c3)CC2=O)ccc1
InChI:   InChI=1/C22H23N3O4/c1-28-16-5-3-4-15(10-16)25-21(26)12-20(22(25)27)23-9-8-14-13-24-19-7-6-17(29-2)11-18(14)19/h3-7,10-11,13,20,23-24H,8-9,12H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -3.88602  SlogP: 2.64927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568438  Sterimol/B1: 2.44886  Sterimol/B2: 4.32991  Sterimol/B3: 5.74901
  Sterimol/B4: 8.47287  Sterimol/L: 17.9786 
 
 Surface and Volume Properties
  Accessible surface: 693.143  Positive charged surface: 472.887  Negative charged surface: 215.244  Volume: 373.125
  Hydrophobic surface: 544.977  Hydrophilic surface: 148.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.