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PUBCHEM-ZINC03695108

 MMsINC code: MMs03045583
Type: Neutral
Formula: C22H32N4
SMILES:   n1n(c2NCCCCc2c1C1CCN(CC1)CC)-c1ccc(cc1)CC
InChI:   InChI=1/C22H32N4/c1-3-17-8-10-19(11-9-17)26-22-20(7-5-6-14-23-22)21(24-26)18-12-15-25(4-2)16-13-18/h8-11,18,23H,3-7,12-16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.526 g/mol  logS: -4.06305  SlogP: 4.38214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688702  Sterimol/B1: 2.209  Sterimol/B2: 2.7635  Sterimol/B3: 4.54843
  Sterimol/B4: 10.3888  Sterimol/L: 17.615 
 
 Surface and Volume Properties
  Accessible surface: 664.658  Positive charged surface: 503.931  Negative charged surface: 160.727  Volume: 376.75
  Hydrophobic surface: 590.688  Hydrophilic surface: 73.97
 
 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


MMs03045584
PUBCHEM-ZINC03695108