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IFLAB-ZINC02685924

 MMsINC code: MMs01993331
Type: Neutral
Formula: C26H19ClN2O2
SMILES:   Clc1cc2c(NC(=O)CN(C(=O)c3cc4c(cc3)cccc4)C2c2ccccc2)cc1
InChI:   InChI=1/C26H19ClN2O2/c27-21-12-13-23-22(15-21)25(18-7-2-1-3-8-18)29(16-24(30)28-23)26(31)20-11-10-17-6-4-5-9-19(17)14-20/h1-15,25H,16H2,(H,28,30)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.903 g/mol  logS: -7.92392  SlogP: 5.7726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234868  Sterimol/B1: 2.15727  Sterimol/B2: 2.82117  Sterimol/B3: 7.34964
  Sterimol/B4: 9.17876  Sterimol/L: 15.021 
 
 Surface and Volume Properties
  Accessible surface: 632.643  Positive charged surface: 290.879  Negative charged surface: 332.005  Volume: 390.625
  Hydrophobic surface: 536.207  Hydrophilic surface: 96.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.