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PUBCHEM-ZINC04678733

 MMsINC code: MMs03154007
Type: Neutral
Formula: C22H26N4
SMILES:   [nH]1ncc(CN2CCN(CC2)Cc2ccccc2)c1-c1ccc(cc1)C
InChI:   InChI=1/C22H26N4/c1-18-7-9-20(10-8-18)22-21(15-23-24-22)17-26-13-11-25(12-14-26)16-19-5-3-2-4-6-19/h2-10,15H,11-14,16-17H2,1H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.478 g/mol  logS: -4.3761  SlogP: 4.23572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124889  Sterimol/B1: 2.06014  Sterimol/B2: 3.6457  Sterimol/B3: 4.72816
  Sterimol/B4: 9.2247  Sterimol/L: 17.17 
 
 Surface and Volume Properties
  Accessible surface: 626.621  Positive charged surface: 440.691  Negative charged surface: 185.93  Volume: 363
  Hydrophobic surface: 552.627  Hydrophilic surface: 73.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03154008
PUBCHEM-ZINC04678733