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NCID-ZINC05801193

 MMsINC code: MMs02497832
Type: Neutral
Formula: C26H18ClN3O2
SMILES:   Clc1ccc(cc1)-c1c[nH]nc1\C=C\1/C(=O)C(N(C/1=O)c1ccccc1)c1cccc
c1
InChI:   InChI=1/C26H18ClN3O2/c27-19-13-11-17(12-14-19)22-16-28-29-23(22)15-21-25(31)24(18-7-3-1-4-8-18)30(26(21)32)20-9-5-2-6-10-20/h1-16,24H,(H,28,29)/b21-15-/t24-/m1/s1

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Potential Energy
Epot(MMFF94)=140.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.902 g/mol  logS: -7.76201  SlogP: 5.5662  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0645084  Sterimol/B1: 2.47496  Sterimol/B2: 3.07722  Sterimol/B3: 5.09072
  Sterimol/B4: 9.17748  Sterimol/L: 18.1061 
 
 Surface and Volume Properties
  Accessible surface: 697.918  Positive charged surface: 347.926  Negative charged surface: 349.992  Volume: 404.875
  Hydrophobic surface: 574.601  Hydrophilic surface: 123.317
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.