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CHEMBLOCK-ZINC04090853

 MMsINC code: MMs00542152
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.903 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: 0.0443846  Sterimol/B1: 2.1945  Sterimol/B2: 4.90464  Sterimol/B3: 5.18243
  Sterimol/B4: 5.38753  Sterimol/L: 21.0767 
 
 Surface and Volume Properties
  Accessible surface: 691.263  Positive charged surface: 469.738  Negative charged surface: 216.952  Volume: 376.375
  Hydrophobic surface: 538.735  Hydrophilic surface: 152.528
 
 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.