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CHEMBLOCK-ZINC01433814

 MMsINC code: MMs00524856
Type: Neutral
Formula: C26H19NO3
SMILES:   O=C1N(C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C=O)c1ccc(cc1)C
InChI:   InChI=1/C26H19NO3/c1-15-10-12-16(13-11-15)27-24(29)22-21-17-6-2-4-8-19(17)26(14-28,23(22)25(27)30)20-9-5-3-7-18(20)21/h2-14,21-23H,1H3/t21-,22-,23+,26+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.442 g/mol  logS: -5.56378  SlogP: 3.74472  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156493  Sterimol/B1: 4.26267  Sterimol/B2: 4.66225  Sterimol/B3: 5.1336
  Sterimol/B4: 5.75557  Sterimol/L: 16.7568 
 
 Surface and Volume Properties
  Accessible surface: 590.297  Positive charged surface: 332.004  Negative charged surface: 258.293  Volume: 368.75
  Hydrophobic surface: 505.68  Hydrophilic surface: 84.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.