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NANOSIN-ZINC04644304

 MMsINC code: MMs02208277
Type: Neutral
Formula: C28H19N3O
SMILES:   O\1c2c(C=C(/C/1=N/c1ccc(cc1)-c1ccccc1)c1[nH]c3c(n1)cccc3)ccc
c2
InChI:   InChI=1/C28H19N3O/c1-2-8-19(9-3-1)20-14-16-22(17-15-20)29-28-23(18-21-10-4-7-13-26(21)32-28)27-30-24-11-5-6-12-25(24)31-27/h1-18H,(H,30,31)/b29-28-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.48 g/mol  logS: -9.14502  SlogP: 6.8931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427625  Sterimol/B1: 3.46019  Sterimol/B2: 3.84344  Sterimol/B3: 5.24117
  Sterimol/B4: 9.5148  Sterimol/L: 19.6285 
 
 Surface and Volume Properties
  Accessible surface: 711.385  Positive charged surface: 373.905  Negative charged surface: 326.408  Volume: 405.375
  Hydrophobic surface: 671.532  Hydrophilic surface: 39.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.