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PUBCHEM-ZINC02990413

 MMsINC code: MMs02975994
Type: Neutral
Formula: C29H23N3O3
SMILES:   Oc1cc(NC(=O)/C(/NC(=O)c2ccccc2)=C/c2cc3c4c(n(c3cc2)C)cccc4)c
cc1
InChI:   InChI=1/C29H23N3O3/c1-32-26-13-6-5-12-23(26)24-16-19(14-15-27(24)32)17-25(31-28(34)20-8-3-2-4-9-20)29(35)30-21-10-7-11-22(33)18-21/h2-18,33H,1H3,(H,30,35)(H,31,34)/b25-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.521 g/mol  logS: -7.53535  SlogP: 5.8059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220747  Sterimol/B1: 2.55353  Sterimol/B2: 4.21681  Sterimol/B3: 6.09495
  Sterimol/B4: 7.76625  Sterimol/L: 20.4137 
 
 Surface and Volume Properties
  Accessible surface: 759.188  Positive charged surface: 413.796  Negative charged surface: 333.638  Volume: 443.5
  Hydrophobic surface: 650.631  Hydrophilic surface: 108.557
 
 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.