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PUBCHEM-ZINC03693652

 MMsINC code: MMs03044970
Type: Neutral
Formula: C22H32N4
SMILES:   n1n(c2NCCCCc2c1CCN1CCCCC1)-c1ccc(cc1C)C
InChI:   InChI=1/C22H32N4/c1-17-9-10-21(18(2)16-17)26-22-19(8-4-5-12-23-22)20(24-26)11-15-25-13-6-3-7-14-25/h9-10,16,23H,3-8,11-15H2,1-2H3

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Potential Energy
Epot(MMFF94)=143.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.526 g/mol  logS: -3.7083  SlogP: 4.26568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789869  Sterimol/B1: 2.48381  Sterimol/B2: 3.05262  Sterimol/B3: 4.99787
  Sterimol/B4: 8.76266  Sterimol/L: 18.4921 
 
 Surface and Volume Properties
  Accessible surface: 652.768  Positive charged surface: 501.609  Negative charged surface: 151.159  Volume: 375.625
  Hydrophobic surface: 624.614  Hydrophilic surface: 28.154
 
 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


MMs03044971
PUBCHEM-ZINC03693652