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PUBCHEM-ZINC05902018

 MMsINC code: MMs03436533
Type: Neutral
Formula: C23H21N3O3
SMILES:   OC=1N(c2ccc(cc2)C(CC)C)C(=O)NC(=O)C=1\C=C/1\c2c(N=C\1)cccc2
InChI:   InChI=1/C23H21N3O3/c1-3-14(2)15-8-10-17(11-9-15)26-22(28)19(21(27)25-23(26)29)12-16-13-24-20-7-5-4-6-18(16)20/h4-14,28H,3H2,1-2H3,(H,25,27,29)/b16-12+/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=112.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -6.71237  SlogP: 4.8254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522319  Sterimol/B1: 2.50856  Sterimol/B2: 2.54422  Sterimol/B3: 4.2805
  Sterimol/B4: 8.87378  Sterimol/L: 17.5898 
 
 Surface and Volume Properties
  Accessible surface: 646.272  Positive charged surface: 384.416  Negative charged surface: 261.856  Volume: 367.375
  Hydrophobic surface: 434.484  Hydrophilic surface: 211.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.