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NCID-ZINC04522765

 MMsINC code: MMs02389420
Type: Neutral
Formula: C35H20N2O5
SMILES:   O=C1c2c(cccc2Nc2c3c(ccc2)C(=O)c2c(cccc2)C3=O)C(=O)c2c1cccc2N
C(=O)c1ccccc1
InChI:   InChI=1/C35H20N2O5/c38-31-20-11-4-5-12-21(20)32(39)28-22(31)13-6-16-25(28)36-26-17-7-14-23-29(26)33(40)24-15-8-18-27(30(24)34(23)41)37-35(42)19-9-2-1-3-10-19/h1-18,36H,(H,37,42)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.554 g/mol  logS: -9.97543  SlogP: 6.2333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226902  Sterimol/B1: 2.57047  Sterimol/B2: 4.38313  Sterimol/B3: 4.90477
  Sterimol/B4: 6.76763  Sterimol/L: 23.3471 
 
 Surface and Volume Properties
  Accessible surface: 810.84  Positive charged surface: 431.963  Negative charged surface: 378.877  Volume: 493.375
  Hydrophobic surface: 670.159  Hydrophilic surface: 140.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.