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NANOSIN-ZINC04644450

 MMsINC code: MMs02208402
Type: Neutral
Formula: C20H17NO2
SMILES:   O1C(=N\C(=C\C(=C/c2ccccc2)\C)\C1=O)c1ccccc1C
InChI:   InChI=1/C20H17NO2/c1-14(12-16-9-4-3-5-10-16)13-18-20(22)23-19(21-18)17-11-7-6-8-15(17)2/h3-13H,1-2H3/b14-12+,18-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.361 g/mol  logS: -6.6806  SlogP: 4.28582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245228  Sterimol/B1: 2.11755  Sterimol/B2: 3.14148  Sterimol/B3: 3.58515
  Sterimol/B4: 7.65875  Sterimol/L: 16.8177 
 
 Surface and Volume Properties
  Accessible surface: 543.514  Positive charged surface: 294.121  Negative charged surface: 249.394  Volume: 302.125
  Hydrophobic surface: 467.388  Hydrophilic surface: 76.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.