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NCID-ZINC06003666

 MMsINC code: MMs02515039
Type: Neutral
Formula: C35H31N3O5
SMILES:   O(c1cc(ccc1)\C=C\C(=O)NCc1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc
2)C(OC)=O)c1ccccc1
InChI:   InChI=1/C35H31N3O5/c1-42-35(41)32(21-27-23-36-31-13-6-5-12-30(27)31)38-34(40)26-17-14-25(15-18-26)22-37-33(39)19-16-24-8-7-11-29(20-24)43-28-9-3-2-4-10-28/h2-20,23,32,36H,21-22H2,1H3,(H,37,39)(H,38,40)/b19-16+/t32-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 573.649 g/mol  logS: -8.26101  SlogP: 6.07027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323568  Sterimol/B1: 2.03116  Sterimol/B2: 3.83963  Sterimol/B3: 4.69836
  Sterimol/B4: 11.8341  Sterimol/L: 26.1064 
 
 Surface and Volume Properties
  Accessible surface: 947.353  Positive charged surface: 560.278  Negative charged surface: 384.845  Volume: 554.75
  Hydrophobic surface: 785.596  Hydrophilic surface: 161.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.