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ASINEX-ZINC02357721

 MMsINC code: MMs00270081
Type: Neutral
Formula: C22H26N4O3
SMILES:   O(CC(=O)Nc1cc2nc(n(c2cc1)C)CN1CCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C22H26N4O3/c1-25-20-10-5-16(13-19(20)24-21(25)14-26-11-3-4-12-26)23-22(27)15-29-18-8-6-17(28-2)7-9-18/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.475 g/mol  logS: -4.05143  SlogP: 3.8208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01936  Sterimol/B1: 2.37464  Sterimol/B2: 3.79115  Sterimol/B3: 3.90996
  Sterimol/B4: 6.29434  Sterimol/L: 24.2157 
 
 Surface and Volume Properties
  Accessible surface: 704.43  Positive charged surface: 513.44  Negative charged surface: 190.989  Volume: 384.875
  Hydrophobic surface: 603.225  Hydrophilic surface: 101.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00270082
ASINEX-ZINC02357721