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ASINEX-ZINC00885450

 MMsINC code: MMs00207798
Type: Neutral
Formula: C23H22N4O4
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NC(n1nnc2c1cccc2)c1ccccc1
InChI:   InChI=1/C23H22N4O4/c1-29-19-13-16(14-20(30-2)21(19)31-3)23(28)24-22(15-9-5-4-6-10-15)27-18-12-8-7-11-17(18)25-26-27/h4-14,22H,1-3H3,(H,24,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -4.79091  SlogP: 3.5295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184109  Sterimol/B1: 2.49289  Sterimol/B2: 3.86754  Sterimol/B3: 7.52647
  Sterimol/B4: 7.59593  Sterimol/L: 17.177 
 
 Surface and Volume Properties
  Accessible surface: 709.665  Positive charged surface: 458.692  Negative charged surface: 250.973  Volume: 395.75
  Hydrophobic surface: 609.505  Hydrophilic surface: 100.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.