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PUBCHEM-ZINC03695108

 MMsINC code: MMs03045584
Type: Ionized
Formula: C22H33N4+
SMILES:   [NH+]1(CCC(CC1)c1nn(c2NCCCCc12)-c1ccc(cc1)CC)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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.534 g/mol  logS: -4.03866  SlogP: 2.96504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722852  Sterimol/B1: 2.13964  Sterimol/B2: 2.44945  Sterimol/B3: 4.75814
  Sterimol/B4: 10.7572  Sterimol/L: 16.869 
 
 Surface and Volume Properties
  Accessible surface: 669.019  Positive charged surface: 521.902  Negative charged surface: 147.117  Volume: 383.875
  Hydrophobic surface: 576.136  Hydrophilic surface: 92.883
 
 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:


MMs03045583
PUBCHEM-ZINC03695108