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ASINEX-ZINC00881465

 MMsINC code: MMs00206017
Type: Neutral
Formula: C23H24N4O5
SMILES:   O(CC)c1cc(NC(=O)c2nccnc2)c(OCC)cc1NC(=O)c1ccc(OC)cc1
InChI:   InChI=1/C23H24N4O5/c1-4-31-20-13-18(27-23(29)19-14-24-10-11-25-19)21(32-5-2)12-17(20)26-22(28)15-6-8-16(30-3)9-7-15/h6-14H,4-5H2,1-3H3,(H,26,28)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.468 g/mol  logS: -3.76706  SlogP: 3.7872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019679  Sterimol/B1: 2.34906  Sterimol/B2: 2.87156  Sterimol/B3: 3.32582
  Sterimol/B4: 12.1442  Sterimol/L: 22.5123 
 
 Surface and Volume Properties
  Accessible surface: 757.496  Positive charged surface: 567.201  Negative charged surface: 190.295  Volume: 406
  Hydrophobic surface: 597.411  Hydrophilic surface: 160.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.