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ASINEX-ZINC04906268

 MMsINC code: MMs00401377
Type: Neutral
Formula: C24H21ClN2O3
SMILES:   Clc1cc2C3N(N=C(C3)c3ccc(OC)cc3)C(Oc2cc1)c1ccccc1OC
InChI:   InChI=1/C24H21ClN2O3/c1-28-17-10-7-15(8-11-17)20-14-21-19-13-16(25)9-12-23(19)30-24(27(21)26-20)18-5-3-4-6-22(18)29-2/h3-13,21,24H,14H2,1-2H3/t21-,24+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.896 g/mol  logS: -6.03899  SlogP: 5.7905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882631  Sterimol/B1: 3.7962  Sterimol/B2: 4.2571  Sterimol/B3: 6.01526
  Sterimol/B4: 7.35228  Sterimol/L: 18.1082 
 
 Surface and Volume Properties
  Accessible surface: 669.757  Positive charged surface: 411.156  Negative charged surface: 258.601  Volume: 390
  Hydrophobic surface: 637.084  Hydrophilic surface: 32.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.