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ASINEX-ZINC04941702

 MMsINC code: MMs00406776
Type: Neutral
Formula: C22H26N4O3
SMILES:   O1CCN(CC1)CCn1c2c(nc1NC(=O)COc1ccc(cc1)C)cccc2
InChI:   InChI=1/C22H26N4O3/c1-17-6-8-18(9-7-17)29-16-21(27)24-22-23-19-4-2-3-5-20(19)26(22)11-10-25-12-14-28-15-13-25/h2-9H,10-16H2,1H3,(H,23,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.475 g/mol  logS: -5.01043  SlogP: 2.96082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292408  Sterimol/B1: 3.23393  Sterimol/B2: 3.43709  Sterimol/B3: 5.65284
  Sterimol/B4: 8.49544  Sterimol/L: 18.5859 
 
 Surface and Volume Properties
  Accessible surface: 717.594  Positive charged surface: 493.523  Negative charged surface: 224.071  Volume: 385.625
  Hydrophobic surface: 625.782  Hydrophilic surface: 91.812
 
 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


MMs00406777
ASINEX-ZINC04941702