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NANOSIN-ZINC04661899

 MMsINC code: MMs02209256
Type: Neutral
Formula: C23H18N2O4
SMILES:   O1C(=N\C(=C\C=C\c2ccccc2OC)\C1=O)c1c(noc1C)-c1ccccc1
InChI:   InChI=1/C23H18N2O4/c1-15-20(21(25-29-15)17-10-4-3-5-11-17)22-24-18(23(26)28-22)13-8-12-16-9-6-7-14-19(16)27-2/h3-14H,1-2H3/b12-8+,18-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.407 g/mol  logS: -6.96813  SlogP: 4.55932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152283  Sterimol/B1: 2.05932  Sterimol/B2: 4.07289  Sterimol/B3: 6.6276
  Sterimol/B4: 10.1307  Sterimol/L: 16.2679 
 
 Surface and Volume Properties
  Accessible surface: 680.326  Positive charged surface: 363.809  Negative charged surface: 316.517  Volume: 365.625
  Hydrophobic surface: 580.344  Hydrophilic surface: 99.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.