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MAYBRIDGE-ZINC04389398

 MMsINC code: MMs02173597
Type: Neutral
Formula: C22H28N4O3
SMILES:   O1CCN(CC1CNC(=O)c1ccc(nc1)N1CCOCC1)Cc1ccccc1
InChI:   InChI=1/C22H28N4O3/c27-22(19-6-7-21(23-14-19)26-9-11-28-12-10-26)24-15-20-17-25(8-13-29-20)16-18-4-2-1-3-5-18/h1-7,14,20H,8-13,15-17H2,(H,24,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.491 g/mol  logS: -2.76029  SlogP: 1.8154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308131  Sterimol/B1: 3.06698  Sterimol/B2: 3.57124  Sterimol/B3: 4.33087
  Sterimol/B4: 7.08935  Sterimol/L: 21.6587 
 
 Surface and Volume Properties
  Accessible surface: 704.232  Positive charged surface: 534.952  Negative charged surface: 169.28  Volume: 389.125
  Hydrophobic surface: 614.808  Hydrophilic surface: 89.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02173598
MAYBRIDGE-ZINC04389398