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PUBCHEM-ZINC03695051

 MMsINC code: MMs03045553
Type: Ionized
Formula: C22H33N4+
SMILES:   [NH+]1(CCCCC1)CCc1nn(c2NCCCCc12)-c1ccc(cc1)CC
InChI:   InChI=1/C22H32N4/c1-2-18-9-11-19(12-10-18)26-22-20(8-4-5-14-23-22)21(24-26)13-17-25-15-6-3-7-16-25/h9-12,23H,2-8,13-17H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.534 g/mol  logS: -4.03866  SlogP: 2.79411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503043  Sterimol/B1: 2.17451  Sterimol/B2: 2.65607  Sterimol/B3: 4.28991
  Sterimol/B4: 11.454  Sterimol/L: 17.6122 
 
 Surface and Volume Properties
  Accessible surface: 675.28  Positive charged surface: 537.853  Negative charged surface: 137.427  Volume: 381.875
  Hydrophobic surface: 610.291  Hydrophilic surface: 64.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03045552
PUBCHEM-ZINC03695051