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CHEMSTAR-ZINC04113466

 MMsINC code: MMs01106097
Type: Neutral
Formula: C30H21ClN4O4
SMILES:   Clc1cc(O)ccc1N=Nc1cc(C(=O)Nc2cc(NC(=O)c3ccccc3)ccc2)c(O)c2c1
cccc2
InChI:   InChI=1/C30H21ClN4O4/c31-25-16-21(36)13-14-26(25)34-35-27-17-24(28(37)23-12-5-4-11-22(23)27)30(39)33-20-10-6-9-19(15-20)32-29(38)18-7-2-1-3-8-18/h1-17,36-37H,(H,32,38)(H,33,39)/b35-34+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.975 g/mol  logS: -9.10593  SlogP: 7.8244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304915  Sterimol/B1: 2.21084  Sterimol/B2: 4.86279  Sterimol/B3: 6.65029
  Sterimol/B4: 8.97185  Sterimol/L: 19.9934 
 
 Surface and Volume Properties
  Accessible surface: 823.004  Positive charged surface: 417.752  Negative charged surface: 394.285  Volume: 482.625
  Hydrophobic surface: 678.309  Hydrophilic surface: 144.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.