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ASINEX-ZINC04837538

 MMsINC code: MMs00376328
Type: Neutral
Formula: C24H21ClN2O3
SMILES:   Clc1cc2C3N(N=C(C3)c3ccccc3)C(Oc2cc1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C24H21ClN2O3/c1-28-22-10-8-16(12-23(22)29-2)24-27-20(18-13-17(25)9-11-21(18)30-24)14-19(26-27)15-6-4-3-5-7-15/h3-13,20,24H,14H2,1-2H3/t20-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.223 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: 0.097158  Sterimol/B1: 2.42388  Sterimol/B2: 4.04764  Sterimol/B3: 5.29241
  Sterimol/B4: 10.4197  Sterimol/L: 15.2905 
 
 Surface and Volume Properties
  Accessible surface: 683.886  Positive charged surface: 424.571  Negative charged surface: 259.315  Volume: 389.75
  Hydrophobic surface: 647.9  Hydrophilic surface: 35.986
 
 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.