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PUBCHEM-ZINC06160925

 MMsINC code: MMs03572204
Type: Neutral
Formula: C22H26N4
SMILES:   [nH]1ncc(CN2CCN(CC2)c2ccccc2)c1-c1cc(C)c(cc1)C
InChI:   InChI=1/C22H26N4/c1-17-8-9-19(14-18(17)2)22-20(15-23-24-22)16-25-10-12-26(13-11-25)21-6-4-3-5-7-21/h3-9,14-15H,10-13,16H2,1-2H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.478 g/mol  logS: -4.90598  SlogP: 4.28214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155671  Sterimol/B1: 2.21458  Sterimol/B2: 3.17296  Sterimol/B3: 5.08322
  Sterimol/B4: 9.39196  Sterimol/L: 15.326 
 
 Surface and Volume Properties
  Accessible surface: 627.383  Positive charged surface: 427.936  Negative charged surface: 199.447  Volume: 359
  Hydrophobic surface: 547.945  Hydrophilic surface: 79.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03572205
PUBCHEM-ZINC06160925