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ASINEX-ZINC04837395

 MMsINC code: MMs00376302
Type: Neutral
Formula: C22H16Cl2N2O
SMILES:   Clc1ccc(cc1)C1Oc2c(cc(Cl)cc2)C2N1N=C(C2)c1ccccc1
InChI:   InChI=1/C22H16Cl2N2O/c23-16-8-6-15(7-9-16)22-26-20(18-12-17(24)10-11-21(18)27-22)13-19(25-26)14-4-2-1-3-5-14/h1-12,20,22H,13H2/t20-,22-/m1/s1

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Potential Energy
Epot(MMFF94)=119.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.289 g/mol  logS: -6.67252  SlogP: 6.4267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831652  Sterimol/B1: 2.84333  Sterimol/B2: 4.13091  Sterimol/B3: 7.02024
  Sterimol/B4: 9.05639  Sterimol/L: 14.3779 
 
 Surface and Volume Properties
  Accessible surface: 628.033  Positive charged surface: 283.453  Negative charged surface: 344.58  Volume: 355.375
  Hydrophobic surface: 607.385  Hydrophilic surface: 20.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.