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PUBCHEM-ZINC03694528

 MMsINC code: MMs03045374
Type: Neutral
Formula: C22H32N4
SMILES:   n1n(c2NCCCCc2c1C1CCN(CC1)CC)-c1cc(ccc1C)C
InChI:   InChI=1/C22H32N4/c1-4-25-13-10-18(11-14-25)21-19-7-5-6-12-23-22(19)26(24-21)20-15-16(2)8-9-17(20)3/h8-9,15,18,23H,4-7,10-14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.526 g/mol  logS: -3.7083  SlogP: 4.43661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987666  Sterimol/B1: 3.7243  Sterimol/B2: 4.01475  Sterimol/B3: 4.31513
  Sterimol/B4: 8.01974  Sterimol/L: 17.3853 
 
 Surface and Volume Properties
  Accessible surface: 646.227  Positive charged surface: 491.198  Negative charged surface: 155.029  Volume: 378
  Hydrophobic surface: 596.948  Hydrophilic surface: 49.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03045375
PUBCHEM-ZINC03694528