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CHEMBLOCK-ZINC01427897

 MMsINC code: MMs00522031
Type: Neutral
Formula: C26H20N2O3
SMILES:   O1C2=C(C(CC1=O)c1cc3c4c(n(c3cc1)C)cccc4)C(=O)N(c1c2cccc1)C
InChI:   InChI=1/C26H20N2O3/c1-27-20-9-5-3-7-16(20)19-13-15(11-12-22(19)27)18-14-23(29)31-25-17-8-4-6-10-21(17)28(2)26(30)24(18)25/h3-13,18H,14H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.457 g/mol  logS: -6.678  SlogP: 5.1089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122227  Sterimol/B1: 2.08808  Sterimol/B2: 3.96675  Sterimol/B3: 7.2548
  Sterimol/B4: 7.40162  Sterimol/L: 18.1856 
 
 Surface and Volume Properties
  Accessible surface: 635.778  Positive charged surface: 395.318  Negative charged surface: 230.48  Volume: 383.625
  Hydrophobic surface: 564.348  Hydrophilic surface: 71.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.