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CHEMDIV-ZINC05067735

 MMsINC code: MMs00986684
Type: Neutral
Formula: C22H33N3O3
SMILES:   O(CCCC(=O)NCCN(CCCC)CC)C1=CC(=O)N(c2c1cccc2)C
InChI:   InChI=1/C22H33N3O3/c1-4-6-14-25(5-2)15-13-23-21(26)12-9-16-28-20-17-22(27)24(3)19-11-8-7-10-18(19)20/h7-8,10-11,17H,4-6,9,12-16H2,1-3H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.524 g/mol  logS: -3.72117  SlogP: 3.0389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020654  Sterimol/B1: 2.6119  Sterimol/B2: 3.01607  Sterimol/B3: 4.49983
  Sterimol/B4: 7.75396  Sterimol/L: 22.6228 
 
 Surface and Volume Properties
  Accessible surface: 755.081  Positive charged surface: 557.936  Negative charged surface: 197.144  Volume: 400.375
  Hydrophobic surface: 613.714  Hydrophilic surface: 141.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00986685
CHEMDIV-ZINC05067735