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PUBCHEM-ZINC03765516

 MMsINC code: MMs03074614
Type: Neutral
Formula: C30H28N4O3
SMILES:   O(C)c1cc2c([nH]cc2CCNC(=O)/C(/NC(=O)c2ccccc2)=C\c2c3c(n(c2)C
)cccc3)cc1
InChI:   InChI=1/C30H28N4O3/c1-34-19-22(24-10-6-7-11-28(24)34)16-27(33-29(35)20-8-4-3-5-9-20)30(36)31-15-14-21-18-32-26-13-12-23(37-2)17-25(21)26/h3-13,16-19,32H,14-15H2,1-2H3,(H,31,36)(H,33,35)/b27-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.579 g/mol  logS: -6.39641  SlogP: 5.15717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362771  Sterimol/B1: 2.3597  Sterimol/B2: 3.05522  Sterimol/B3: 4.68091
  Sterimol/B4: 13.4678  Sterimol/L: 19.406 
 
 Surface and Volume Properties
  Accessible surface: 816.649  Positive charged surface: 499.333  Negative charged surface: 307.407  Volume: 481.25
  Hydrophobic surface: 692.985  Hydrophilic surface: 123.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.