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ASINEX-ZINC04964419

 MMsINC code: MMs00413890
Type: Neutral
Formula: C20H20N4O4
SMILES:   O(C)c1cc2nc(N3CCCN(CC3)C(=O)\C=C\C(O)=O)c(cc2cc1)C#N
InChI:   InChI=1/C20H20N4O4/c1-28-16-4-3-14-11-15(13-21)20(22-17(14)12-16)24-8-2-7-23(9-10-24)18(25)5-6-19(26)27/h3-6,11-12H,2,7-10H2,1H3,(H,26,27)/b6-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.404 g/mol  logS: -3.53225  SlogP: 1.79458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093016  Sterimol/B1: 2.98358  Sterimol/B2: 4.29424  Sterimol/B3: 4.72996
  Sterimol/B4: 9.01727  Sterimol/L: 15.4094 
 
 Surface and Volume Properties
  Accessible surface: 641.493  Positive charged surface: 412.049  Negative charged surface: 223.462  Volume: 352.125
  Hydrophobic surface: 414.301  Hydrophilic surface: 227.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00413891
ASINEX-ZINC04964419